N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 745675
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H21N7OS/c1-23(9-12-4-5-14-15(7-12)21-26-20-14)17(25)16-11-24(22-19-16)10-13-3-2-6-18-8-13/h4-5,7,11,13,18H,2-3,6,8-10H2,1H3
• InChIKey: YZSZJFPJHVGKLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5129462
• LogD (pH = 7.4): -1.0421405
• Log P: 1.7180907
• 摩尔折射率: 111.7888 cm^3
• 极化性: 38.627647 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5