3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 735508
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H30N6O/c1-15-18(16(2)24-23-15)7-8-19(27)22-14-17-6-4-9-21-20(17)26-11-5-10-25(3)12-13-26/h4,6,9H,5,7-8,10-14H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: RBVQMOSZUCGAHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6974895
• LogD (pH = 7.4): 0.15807518
• Log P: 1.2237931
• 摩尔折射率: 110.2274 cm^3
• 极化性: 40.912464 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6