3-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 317519
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H24N6O/c1-13-11-15(21-20-13)17(24)19-12-14-5-3-6-18-16(14)23-8-4-7-22(2)9-10-23/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: FXVNMNKCMCBBNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.887295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3984008
• LogD (pH = 7.4): -0.5474397
• Log P: 0.36352196
• 摩尔折射率: 96.3028 cm^3
• 极化性: 35.265743 Å^3
• 极化表面积: 77.15 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: 2
• Log P: -0.05
• LOG S: -2.86
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4