methyl 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 399712
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1C)CC)C)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C27H35N5O4/c1-5-32-20(3)22(19(2)29-32)18-30-12-10-23-26(27(34)35-4)24(16-25(33)31(23)14-13-30)36-15-7-9-21-8-6-11-28-17-21/h6,8,11,16-17H,5,7,9-10,12-15,18H2,1-4H3
• InChIKey: IQYLPNHGCDWHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[3-(3-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.653913
• LogD (pH = 7.4): 1.2508178
• Log P: 1.6010803
• 摩尔折射率: 152.1573 cm^3
• 极化性: 52.7692 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.43
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 8