N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 719123
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)9-16-11-19(23-22-16)20(25)24(17-4-5-17)12-14-3-6-18-15(10-14)7-8-21-18/h3,6-8,10-11,13,17,21H,4-5,9,12H2,1-2H3,(H,22,23)
• InChIKey: SPVXQPUYNIZCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.744172
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3475785
• LogD (pH = 7.4): 3.3458018
• Log P: 3.3477168
• 摩尔折射率: 99.773 cm^3
• 极化性: 38.703354 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.27
• LOG S: -3.59
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 6