3-(pyridin-2-yl)-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 459425
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC[C@@H]1NCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC[C@H]1CCCN1
• InChI: InChI=1S/C14H17N5O/c20-14(17-9-10-4-3-7-15-10)13-8-12(18-19-13)11-5-1-2-6-16-11/h1-2,5-6,8,10,15H,3-4,7,9H2,(H,17,20)(H,18,19)/t10-/m1/s1
• InChIKey: YXNFLXKHBDITKQ-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-2-yl)-N-[(2R)-pyrrolidin-2-ylmethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-2-yl-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.849027
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6558168
• LogD (pH = 7.4): -2.1678882
• Log P: -0.9170205
• 摩尔折射率: 75.7689 cm^3
• 极化性: 30.041273 Å^3
• 极化表面积: 82.7 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: 3
• Log P: -0.96
• LOG S: -1.67
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4