N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide

• ChemBase编号: 781583
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1([nH]nc(c1)CN(C(=O)CCc1c[nH]c2c1cccc2)C)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O/c1-23(12-15-10-18(22-21-15)13-6-7-13)19(24)9-8-14-11-20-17-5-3-2-4-16(14)17/h2-5,10-11,13,20H,6-9,12H2,1H3,(H,21,22)
• InChIKey: OGGULBVMTHHHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.064587
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5280726
• LogD (pH = 7.4): 2.5281923
• Log P: 2.528194
• 摩尔折射率: 94.7896 cm^3
• 极化性: 37.07327 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: 1.86
• LOG S: -3.14
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 6