2-methyl-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 426608
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cn(nc1c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O/c1-16-13-23-20(27)9-12-25(16)14-18-15-26(19-5-3-2-4-6-19)24-21(18)17-7-10-22-11-8-17/h2-8,10-11,15-16H,9,12-14H2,1H3,(H,23,27)
• InChIKey: WURKGNMQJVNJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.303051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5334594
• LogD (pH = 7.4): 1.240629
• Log P: 2.192644
• 摩尔折射率: 105.5224 cm^3
• 极化性: 42.39371 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4