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

• ChemBase编号: 329541
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C26H31N5O5/c1-5-31-21(13-17(2)28-31)26(34)29-10-9-20-24(22(36-4)15-23(32)30(20)12-11-29)25(33)27-16-18-7-6-8-19(14-18)35-3/h6-8,13-15H,5,9-12,16H2,1-4H3,(H,27,33)
• InChIKey: CAGXBXVXPOUZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2-ethyl-5-methylpyrazole-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-[(1-ethyl-3-methyl-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: 14.629706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.042280048
• LogD (pH = 7.4): 0.042391673
• Log P: 0.04239312
• 摩尔折射率: 148.4281 cm^3
• 极化性: 50.771503 Å^3
• 极化表面积: 106.0 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: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.47
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 4