N-(2-methoxyethyl)-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 559704
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(C(=O)N2Cc3c(cc(S(=O)(=O)NCCOC)cc3)CC2)[nH]nc(c1)C
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-9-16(20-19-12)17(22)21-7-5-13-10-15(4-3-14(13)11-21)26(23,24)18-6-8-25-2/h3-4,9-10,18H,5-8,11H2,1-2H3,(H,19,20)
• InChIKey: ARMIXOAIFPHHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(5-methyl-2H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(2-methoxyethyl)-2-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.659038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17369474
• LogD (pH = 7.4): 0.17162834
• Log P: 0.17388648
• 摩尔折射率: 99.1065 cm^3
• 极化性: 37.69104 Å^3
• 极化表面积: 104.39 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: -0.55
• LOG S: -2.8
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5