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

• ChemBase编号: 321098
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(nn(cc1)C)C(=O)N1Cc2c(cc(S(=O)(=O)NCCOC)cc2)CC1
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C17H22N4O4S/c1-20-8-6-16(19-20)17(22)21-9-5-13-11-15(4-3-14(13)12-21)26(23,24)18-7-10-25-2/h3-4,6,8,11,18H,5,7,9-10,12H2,1-2H3
• InChIKey: FENWUPCYXNTCFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.122143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.632031
• LogD (pH = 7.4): 0.6313128
• Log P: 0.6320416
• 摩尔折射率: 109.4815 cm^3
• 极化性: 37.69294 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.28
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5