1-(2-aminoethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 604117
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C17H20N6OS/c1-13-2-3-15(25-13)11-22(10-14-4-7-19-8-5-14)17(24)16-12-23(9-6-18)21-20-16/h2-5,7-8,12H,6,9-11,18H2,1H3
• InChIKey: QBWPOZQTHUDNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)-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): -1.4124879
• LogD (pH = 7.4): -0.47676575
• Log P: 1.6971049
• 摩尔折射率: 108.7825 cm^3
• 极化性: 36.642292 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7