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

• ChemBase编号: 786839
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1n[nH]cn1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H19N5O/c1-24(12-13-25-11-10-15-6-2-5-9-18(15)25)20(26)17-8-4-3-7-16(17)19-21-14-22-23-19/h2-11,14H,12-13H2,1H3,(H,21,22,23)
• InChIKey: UGJHFFVQWYLQMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.361164
• LogD (pH = 7.4): 3.34566
• Log P: 3.3614054
• 摩尔折射率: 113.2746 cm^3
• 极化性: 39.71055 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5