1-methyl-3-(2-methylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 652097
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCc1cccc(c1)N1CCCC1)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)11-17-13-19(23(3)22-17)20(25)21-14-16-7-6-8-18(12-16)24-9-4-5-10-24/h6-8,12-13,15H,4-5,9-11,14H2,1-3H3,(H,21,25)
• InChIKey: OQPAJUGIRSUDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[3-(1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.419529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1037414
• LogD (pH = 7.4): 3.1959202
• Log P: 3.1972315
• 摩尔折射率: 113.7642 cm^3
• 极化性: 38.2313 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6