1-(2-aminoethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 324735
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C14H19N5OS/c1-18(9-11-4-3-5-12(8-11)21-2)14(20)13-10-19(7-6-15)17-16-13/h3-5,8,10H,6-7,9,15H2,1-2H3
• InChIKey: GNVFSQVZGOPVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-methyl-N-[3-(methylthio)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7402167
• LogD (pH = 7.4): -0.912472
• Log P: 1.2597792
• 摩尔折射率: 97.1395 cm^3
• 极化性: 32.39721 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.33
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6