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

• ChemBase编号: 318016
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-14-18(19(24-23-14)15-7-8-15)20(26)22-13-17(16-6-5-9-21-12-16)25-10-3-2-4-11-25/h5-6,9,12,15,17H,2-4,7-8,10-11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: INIDDUHLEXEEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-3-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclopropyl-5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2H-pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-3-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.992394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5010249
• LogD (pH = 7.4): 1.1573082
• Log P: 1.5420254
• 摩尔折射率: 102.9421 cm^3
• 极化性: 38.833656 Å^3
• 极化表面积: 73.91 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: 1.61
• LOG S: -1.85
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6