1-methyl-3-(2-methylpropyl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 485317
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(c1cccnc1)N1CCCC1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)11-17-12-18(24(3)23-17)20(26)22-14-19(25-9-4-5-10-25)16-7-6-8-21-13-16/h6-8,12-13,15,19H,4-5,9-11,14H2,1-3H3,(H,22,26)
• InChIKey: KEOKPRIKCJXGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2100848
• LogD (pH = 7.4): 1.4889157
• Log P: 1.9499269
• 摩尔折射率: 114.868 cm^3
• 极化性: 39.561043 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.34
• LOG S: -2.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7