1-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 557765
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H18N6O/c1-21(16(23)15-11-22(8-6-17)20-19-15)10-13-4-2-3-12-9-18-7-5-14(12)13/h2-5,7,9,11H,6,8,10,17H2,1H3
• InChIKey: ZSEFJJKVFJRIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-(5-isoquinolinylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7061863
• LogD (pH = 7.4): -1.7705036
• Log P: 0.40336642
• 摩尔折射率: 98.6739 cm^3
• 极化性: 34.11146 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.72
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5