3-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 495192
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(n[nH]1)C1CC1)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C26H29N5O5/c1-35-18-7-3-16(4-8-18)15-27-25(33)24-21-9-10-30(11-12-31(21)23(32)14-22(24)36-2)26(34)20-13-19(28-29-20)17-5-6-17/h3-4,7-8,13-14,17H,5-6,9-12,15H2,1-2H3,(H,27,33)(H,28,29)
• InChIKey: DGWAGRRACVCKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-N-(4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 9.686024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34158748
• LogD (pH = 7.4): 0.33951712
• Log P: 0.34170532
• 摩尔折射率: 135.8627 cm^3
• 极化性: 50.1312 Å^3
• 极化表面积: 116.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -5.88
• 极化表面积: 118.55 Å^2
• 可自由旋转的化学键: 5