1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 758328
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC(O)(CO)CCC1)CCCC2
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H27N3O3/c21-12-17(23)8-3-10-20(11-9-17)16(22)7-6-15-13-4-1-2-5-14(13)18-19-15/h21,23H,1-12H2,(H,18,19)
• InChIKey: VJWILBWKAWJTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 4-(hydroxymethyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.8261795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.15931469
• LogD (pH = 7.4): 0.15950647
• Log P: 0.15950908
• 摩尔折射率: 88.9103 cm^3
• 极化性: 33.78162 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.18
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4