1-(4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 328808
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCN(CC1)C(=O)C)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C24H34N4O/c1-19(29)28-14-6-13-27(15-16-28)18-23-17-26(2)25-24(23)22-11-9-21(10-12-22)20-7-4-3-5-8-20/h9-12,17,20H,3-8,13-16,18H2,1-2H3
• InChIKey: PDSZOGQLBDTKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1363584
• LogD (pH = 7.4): 2.9028096
• Log P: 3.6245413
• 摩尔折射率: 129.6466 cm^3
• 极化性: 46.856133 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.73
• LOG S: -4.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4