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

• ChemBase编号: 473067
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(n[nH]1)C(C)C)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C26H31N5O5/c1-16(2)19-13-20(29-28-19)26(34)30-9-8-21-24(22(36-4)14-23(32)31(21)11-10-30)25(33)27-15-17-6-5-7-18(12-17)35-3/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,27,33)(H,28,29)
• InChIKey: AOFFPJVAANLNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-3-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(5-isopropyl-2H-pyrazole-3-carbonyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-N-(3-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: 9.721332
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8053042
• LogD (pH = 7.4): 0.8034132
• Log P: 0.80543125
• 摩尔折射率: 137.6649 cm^3
• 极化性: 50.84927 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: 1.89
• LOG S: -5.87
• 极化表面积: 118.55 Å^2
• 可自由旋转的化学键: 4