N-(1-phenylethyl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 514326
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2CN(C(=O)c3n[nH]cc3)CCc2cc1
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C21H22N4O3S/c1-15(16-5-3-2-4-6-16)24-29(27,28)19-8-7-17-10-12-25(14-18(17)13-19)21(26)20-9-11-22-23-20/h2-9,11,13,15,24H,10,12,14H2,1H3,(H,22,23)
• InChIKey: IKSBUQXDDDXLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6963706
• LogD (pH = 7.4): 2.6950603
• Log P: 2.6963892
• 摩尔折射率: 112.2534 cm^3
• 极化性: 42.922935 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -3.13
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4