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

• ChemBase编号: 795667
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: S(=O)(=O)(N(Cc1cnccc1)C)c1cc2CN(C(=O)c3n[nH]cc3)CCc2cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H21N5O3S/c1-24(13-15-3-2-8-21-12-15)29(27,28)18-5-4-16-7-10-25(14-17(16)11-18)20(26)19-6-9-22-23-19/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,22,23)
• InChIKey: NDSYUWTVYSZJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.296461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2144334
• LogD (pH = 7.4): 1.2842752
• Log P: 1.2858177
• 摩尔折射率: 110.5744 cm^3
• 极化性: 42.045715 Å^3
• 极化表面积: 99.26 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: -0.26
• LOG S: -1.99
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4