1-(2-aminoethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 488535
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C15H21N5OS/c1-12-3-5-13(6-4-12)22-10-9-19(2)15(21)14-11-20(8-7-16)18-17-14/h3-6,11H,7-10,16H2,1-2H3
• InChIKey: WRNZLHNIXWLFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-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): -1.4092331
• LogD (pH = 7.4): -0.58148825
• Log P: 1.590763
• 摩尔折射率: 101.8603 cm^3
• 极化性: 34.163925 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.01
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7