2-(1H-pyrazole-3-carbonyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 833564
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3n[nH]cc3)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1
• InChI: InChI=1S/C20H21N5O3S/c26-20(19-7-10-22-24-19)25-12-8-15-4-5-18(13-16(15)14-25)29(27,28)23-11-6-17-3-1-2-9-21-17/h1-5,7,9-10,13,23H,6,8,11-12,14H2,(H,22,24)
• InChIKey: QXHHFPKWYFVXTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8947935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3366958
• LogD (pH = 7.4): 1.3787537
• Log P: 1.3806263
• 摩尔折射率: 109.8549 cm^3
• 极化性: 42.048386 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -1.94
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5