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

• ChemBase编号: 817576
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3n[nH]cc3)CC2)cc1)NCC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1)c1cc[nH]n1
• InChI: InChI=1S/C18H22N4O4S/c23-18(17-5-7-19-21-17)22-8-6-13-10-16(4-3-14(13)12-22)27(24,25)20-11-15-2-1-9-26-15/h3-5,7,10,15,20H,1-2,6,8-9,11-12H2,(H,19,21)
• InChIKey: YCABRKDDLZFAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.899036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9739121
• LogD (pH = 7.4): 0.9726529
• Log P: 0.97393006
• 摩尔折射率: 101.4767 cm^3
• 极化性: 38.886425 Å^3
• 极化表面积: 104.39 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: 2
• Log P: -1.02
• LOG S: -2.48
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4