1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 750584
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C16H21N3O3/c20-12-16(22)6-3-8-18(9-7-16)15(21)11-19-10-13-4-1-2-5-14(13)17-19/h1-2,4-5,10,20,22H,3,6-9,11-12H2
• InChIKey: OYGJSKFQANLCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(indazol-2-yl)ethanone
• 别名: 4-(hydroxymethyl)-1-(2H-indazol-2-ylacetyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03610042
• LogD (pH = 7.4): -0.036085602
• Log P: -0.03608525
• 摩尔折射率: 93.2906 cm^3
• 极化性: 32.937756 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.81
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3