N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 615204
• 分子式: C16H16N6O3S2
• 平均质量: 404.46664
• 单一同位素质量: 404.0725304
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)c3n[nH]cc3)CCc2cc1
• Canonical SMILES: Cc1nnc(s1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H16N6O3S2/c1-10-18-20-16(26-10)21-27(24,25)13-3-2-11-5-7-22(9-12(11)8-13)15(23)14-4-6-17-19-14/h2-4,6,8H,5,7,9H2,1H3,(H,17,19)(H,20,21)
• InChIKey: NBKMWMQAHZEYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1H-pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.5728855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.76456976
• LogD (pH = 7.4): 0.15471871
• Log P: 0.79566026
• 摩尔折射率: 102.2448 cm^3
• 极化性: 38.070232 Å^3
• 极化表面积: 120.94 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: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.91
• 极化表面积: 120.94 Å^2
• 可自由旋转的化学键: 3