N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 752569
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1cc3c(nsn3)cc1)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H17N7OS/c1-10(2)15-7-14(20-17-18-9-19-24(15)17)16(25)23(3)8-11-4-5-12-13(6-11)22-26-21-12/h4-7,9-10H,8H2,1-3H3
• InChIKey: XNUVAEWKJNIWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-isopropyl-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8515532
• LogD (pH = 7.4): 2.8515542
• Log P: 2.8515542
• 摩尔折射率: 111.345 cm^3
• 极化性: 37.56854 Å^3
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -3.69
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 4