N-(cyclopropylmethyl)-N-propyl-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 378251
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2c(CN(C(=O)c3n[nH]cc3)CC2)cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1n[nH]cc1)CC1CC1
• InChI: InChI=1S/C20H26N4O3S/c1-2-10-24(13-15-3-4-15)28(26,27)18-6-5-17-14-23(11-8-16(17)12-18)20(25)19-7-9-21-22-19/h5-7,9,12,15H,2-4,8,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: ODHUBBCQVMIICW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.296463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.438916
• LogD (pH = 7.4): 2.4383779
• Log P: 2.4389248
• 摩尔折射率: 109.3333 cm^3
• 极化性: 41.827152 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.25
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6