3-hydroxy-S-{2-[3-(1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido

• ChemBase编号: 463203
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CCn3nccc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CCn1cccn1)O
• InChI: InChI=1S/C19H26N4O4S/c1-15(24)5-9-21-28(26,27)18-4-3-16-6-11-22(14-17(16)13-18)19(25)7-12-23-10-2-8-20-23/h2-4,8,10,13,15,21,24H,5-7,9,11-12,14H2,1H3
• InChIKey: TZLWEBOQIQQXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-{2-[3-(1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-{2-[3-(pyrazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-[3-(1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.115105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13686843
• LogD (pH = 7.4): 0.13627027
• Log P: 0.13701265
• 摩尔折射率: 117.9143 cm^3
• 极化性: 41.562553 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.64
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7