6-(1H-pyrazol-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 508996
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n[nH]cc1)c1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1n[nH]cc1)NCCCc1ccccn1
• InChI: InChI=1S/C17H17N5O/c23-17(19-10-3-5-14-4-1-2-9-18-14)13-6-7-15(20-12-13)16-8-11-21-22-16/h1-2,4,6-9,11-12H,3,5,10H2,(H,19,23)(H,21,22)
• InChIKey: VLWYCCDFBLUGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1H-pyrazol-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(1H-pyrazol-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(1H-pyrazol-3-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.493674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.619548
• LogD (pH = 7.4): 1.6663133
• Log P: 1.6669463
• 摩尔折射率: 87.3437 cm^3
• 极化性: 34.252472 Å^3
• 极化表面积: 83.56 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: 1.17
• LOG S: -1.14
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6