1-methyl-3-(2-methylpropyl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 507740
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1CN(c2ncccc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1CCCN(C1)c1ccccn1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)11-17-12-18(24(3)23-17)20(26)22-13-16-7-6-10-25(14-16)19-8-4-5-9-21-19/h4-5,8-9,12,15-16H,6-7,10-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: UZOHKJJSFCNYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{[1-(2-pyridinyl)-3-piperidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8729254
• LogD (pH = 7.4): 2.7116694
• Log P: 2.755786
• 摩尔折射率: 116.0074 cm^3
• 极化性: 39.17982 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6