N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 683965
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N(C1CC1)(C(=O)CCCc1c[nH]nc1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H22N4O/c24-19(3-1-2-15-11-21-22-12-15)23(17-5-6-17)13-14-4-7-18-16(10-14)8-9-20-18/h4,7-12,17,20H,1-3,5-6,13H2,(H,21,22)
• InChIKey: YFAGYZMFXRIAAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.314685
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7333808
• LogD (pH = 7.4): 2.7335227
• Log P: 2.7335246
• 摩尔折射率: 94.7809 cm^3
• 极化性: 37.15365 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.29
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 7