N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 787338
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1cc2n(ccc2cc1)C)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H23N5O/c1-13(18-22-20-12-24(18)16-5-3-4-6-16)21-19(25)15-8-7-14-9-10-23(2)17(14)11-15/h7-13,16H,3-6H2,1-2H3,(H,21,25)
• InChIKey: NGBCBLYVKGHCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-1-methylindole-6-carboxamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.882542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.235755
• LogD (pH = 7.4): 2.235859
• Log P: 2.2358603
• 摩尔折射率: 98.9307 cm^3
• 极化性: 37.733974 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4