N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 536512
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-2-7-16-12-17(23-22-16)19(25)21-14-18(15-8-6-9-20-13-15)24-10-4-3-5-11-24/h6,8-9,12-13,18H,2-5,7,10-11,14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: UMEQRWBOSAEXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.799326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06482083
• LogD (pH = 7.4): 1.5939251
• Log P: 1.9838004
• 摩尔折射率: 99.7044 cm^3
• 极化性: 37.800484 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -0.96
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7