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

• ChemBase编号: 673156
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3[nH]nc(c3)C)CCc2cc1)NC1CCC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C18H22N4O3S/c1-12-9-17(20-19-12)18(23)22-8-7-13-5-6-16(10-14(13)11-22)26(24,25)21-15-3-2-4-15/h5-6,9-10,15,21H,2-4,7-8,11H2,1H3,(H,19,20)
• InChIKey: GCCPELCRNARFQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.653091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1308031
• LogD (pH = 7.4): 1.1287079
• Log P: 1.1309952
• 摩尔折射率: 99.8752 cm^3
• 极化性: 38.07878 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3