N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1H-indol-5-ylmethyl)propanamide

• ChemBase编号: 622533
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H24N4O/c1-13-18(14(2)23-22-13)6-8-20(25)24(17-4-5-17)12-15-3-7-19-16(11-15)9-10-21-19/h3,7,9-11,17,21H,4-6,8,12H2,1-2H3,(H,22,23)
• InChIKey: ZBJWVSWTXYNGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1H-indol-5-ylmethyl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1H-indol-5-ylmethyl)propanamide
• 别名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1H-indol-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.168635
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6164608
• LogD (pH = 7.4): 2.6198442
• Log P: 2.6198874
• 摩尔折射率: 99.9211 cm^3
• 极化性: 38.83578 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: 2.56
• LOG S: -3.84
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 6