4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)azepan-4-ol

• ChemBase编号: 601058
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H23N3O3/c19-10-15(21)6-3-8-18(9-7-15)14(20)13-11-4-1-2-5-12(11)16-17-13/h19,21H,1-10H2,(H,16,17)
• InChIKey: WUZQWFIMCNBADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.593281
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.24670541
• LogD (pH = 7.4): 0.24670906
• Log P: 0.24670939
• 摩尔折射率: 80.3097 cm^3
• 极化性: 29.918287 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.94
• LOG S: -1.85
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2