N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 843384
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-3-6-17-13-19(23-22-17)20(25)21-10-12-24-11-9-16(14-24)18-8-5-4-7-15(18)2/h4-5,7-8,13,16H,3,6,9-12,14H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: IXNXQPZARWHMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.814234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18559535
• LogD (pH = 7.4): 1.9480892
• Log P: 2.8262312
• 摩尔折射率: 102.5853 cm^3
• 极化性: 38.54916 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7