N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 742076
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: [nH]1c(c(c2c1cccc2)CCNC(=O)CCCn1ncnc1)C
• Canonical SMILES: O=C(NCCc1c(C)[nH]c2c1cccc2)CCCn1cncn1
• InChI: InChI=1S/C17H21N5O/c1-13-14(15-5-2-3-6-16(15)21-13)8-9-19-17(23)7-4-10-22-12-18-11-20-22/h2-3,5-6,11-12,21H,4,7-10H2,1H3,(H,19,23)
• InChIKey: ICQNAQRZBAYKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.603909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4461894
• LogD (pH = 7.4): 1.4464315
• Log P: 1.4464346
• 摩尔折射率: 101.9972 cm^3
• 极化性: 35.06923 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.28
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7