N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 523523
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-15(2)24-14-17(12-22-24)19(25)21-13-18(16-7-6-8-20-11-16)23-9-4-3-5-10-23/h6-8,11-12,14-15,18H,3-5,9-10,13H2,1-2H3,(H,21,25)
• InChIKey: HIKNOVDWGBPIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.392047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34753615
• LogD (pH = 7.4): 1.3063478
• Log P: 1.6843836
• 摩尔折射率: 110.3909 cm^3
• 极化性: 37.798435 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6