N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 567808
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2)n1cccn1
• InChI: InChI=1S/C19H22N4O/c1-2-18(23-11-3-9-21-23)19(24)22(16-5-6-16)13-14-4-7-17-15(12-14)8-10-20-17/h3-4,7-12,16,18,20H,2,5-6,13H2,1H3
• InChIKey: BYBUZVHHZOHEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(pyrazol-1-yl)butanamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 16.408278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8994806
• LogD (pH = 7.4): 2.8995836
• Log P: 2.899585
• 摩尔折射率: 104.5898 cm^3
• 极化性: 37.154312 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.39
• LOG S: -3.59
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6