N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase编号: 420584
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C21H27N5O/c27-21(18-7-4-11-22-15-18)24-20-8-12-23-26(20)19-9-13-25(14-10-19)16-17-5-2-1-3-6-17/h1-2,4,7-8,11-12,15,17,19H,3,5-6,9-10,13-14,16H2,(H,24,27)
• InChIKey: GVBYBODZMKIEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.0027485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3184154
• LogD (pH = 7.4): -0.39062577
• Log P: 2.143777
• 摩尔折射率: 119.904 cm^3
• 极化性: 40.695084 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5