N-(cyclopropylmethyl)-N-propyl-2-(pyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 668179
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2CN(C(=O)c3nnccc3)CCc2cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cccnn1)CC1CC1
• InChI: InChI=1S/C21H26N4O3S/c1-2-11-25(14-16-5-6-16)29(27,28)19-8-7-17-9-12-24(15-18(17)13-19)21(26)20-4-3-10-22-23-20/h3-4,7-8,10,13,16H,2,5-6,9,11-12,14-15H2,1H3
• InChIKey: CPWACQRRDYSXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-propyl-2-(pyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-propyl-2-(pyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(cyclopropylmethyl)-N-propyl-2-(pyridazin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9372967
• LogD (pH = 7.4): 1.9372983
• Log P: 1.9372983
• 摩尔折射率: 113.3523 cm^3
• 极化性: 43.227215 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.39
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6