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

• ChemBase编号: 865283
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: c1(C(=O)N2Cc3cc(S(=O)(=O)NCc4oc(cc4)C)ccc3CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H22N4O4S/c1-13-9-19(23-22-13)20(25)24-8-7-15-4-6-18(10-16(15)12-24)29(26,27)21-11-17-5-3-14(2)28-17/h3-6,9-10,21H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: BYBZVAJHBCXEKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.649273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2049507
• LogD (pH = 7.4): 1.2028369
• Log P: 1.2051431
• 摩尔折射率: 110.2162 cm^3
• 极化性: 41.524845 Å^3
• 极化表面积: 108.3 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.93
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4