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

• ChemBase编号: 478481
• 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)n(ncc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H22N4O4S/c1-14-3-5-17(28-14)12-22-29(26,27)18-6-4-15-8-10-24(13-16(15)11-18)20(25)19-7-9-21-23(19)2/h3-7,9,11,22H,8,10,12-13H2,1-2H3
• InChIKey: SYWDVFXDSPSPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.094366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1974244
• LogD (pH = 7.4): 1.196672
• Log P: 1.197449
• 摩尔折射率: 120.8407 cm^3
• 极化性: 41.524338 Å^3
• 极化表面积: 97.44 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: 1
• Log P: 0.22
• LOG S: -3.72
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 4