N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 353691
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC[C@@H]1CCNC[C@H]1O)C)C
• InChI: InChI=1S/C15H26N4O2/c1-10(2)6-12-7-13(19(3)18-12)15(21)17-8-11-4-5-16-9-14(11)20/h7,10-11,14,16,20H,4-6,8-9H2,1-3H3,(H,17,21)/t11-,14+/m0/s1
• InChIKey: OKWPDFGUSXJQPQ-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187677
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1304832
• LogD (pH = 7.4): -1.9743289
• Log P: 0.029929193
• 摩尔折射率: 93.4191 cm^3
• 极化性: 31.506992 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.38
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5