2-{3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 847924
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCC(c2ccccc2)CCC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H29N3O/c1-16-20(17(2)23(21-16)13-14-24)15-22-11-6-9-19(10-12-22)18-7-4-3-5-8-18/h3-5,7-8,19,24H,6,9-15H2,1-2H3
• InChIKey: GSJDCAAOGHJVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl}ethanol
• 别名: 2-{3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.400229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66817415
• LogD (pH = 7.4): 0.6685126
• Log P: 2.69909
• 摩尔折射率: 110.9242 cm^3
• 极化性: 38.09444 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.95
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5