N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 347571
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H16N6OS/c1-21(7-9-2-3-10-12(6-9)20-23-19-10)15(22)14-13-11(4-5-16-14)17-8-18-13/h2-3,6,8,14,16H,4-5,7H2,1H3,(H,17,18)
• InChIKey: CFLGVCDWFXXIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53974587
• LogD (pH = 7.4): 0.62279797
• Log P: 0.7286144
• 摩尔折射率: 87.7268 cm^3
• 极化性: 34.181534 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.44
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3