2-(1-ethyl-1H-pyrazole-4-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 492963
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3cn(nc3)CC)CC2)cc1)NCC1OCCC1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O4S/c1-2-24-14-17(11-21-24)20(25)23-8-7-15-10-19(6-5-16(15)13-23)29(26,27)22-12-18-4-3-9-28-18/h5-6,10-11,14,18,22H,2-4,7-9,12-13H2,1H3
• InChIKey: MMDIWJWFBLVXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazole-4-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(1-ethylpyrazole-4-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.121228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0685416
• LogD (pH = 7.4): 1.0678333
• Log P: 1.0685637
• 摩尔折射率: 121.8133 cm^3
• 极化性: 42.467083 Å^3
• 极化表面积: 93.53 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: 1
• Log P: -0.02
• LOG S: -3.54
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5