[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](1H-indol-7-ylmethyl)methylamine

• ChemBase编号: 736793
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(n(cnn1)CC)CN(Cc1c2[nH]ccc2ccc1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cccc2c1[nH]cc2)C
• InChI: InChI=1S/C15H19N5/c1-3-20-11-17-18-14(20)10-19(2)9-13-6-4-5-12-7-8-16-15(12)13/h4-8,11,16H,3,9-10H2,1-2H3
• InChIKey: NYMCRFVINNQKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](1H-indol-7-ylmethyl)methylamine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](1H-indol-7-ylmethyl)methylamine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-(1H-indol-7-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 16.12626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1499511
• LogD (pH = 7.4): 1.2439711
• Log P: 1.3126065
• 摩尔折射率: 82.4431 cm^3
• 极化性: 31.736132 Å^3
• 极化表面积: 49.74 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: 1.92
• LOG S: -1.8
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5