1-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 445517
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)C)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CN1CCCN(CC1)C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-19-10-11-20(2)24(16-19)29-18-23(25(26-29)22-8-5-4-6-9-22)17-27-12-7-13-28(15-14-27)21(3)30/h4-6,8-11,16,18H,7,12-15,17H2,1-3H3
• InChIKey: SZVUNSVDXXDZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 1.686479
• LogD (pH = 7.4): 3.4547827
• Log P: 4.194353
• 摩尔折射率: 122.9957 cm^3
• 极化性: 48.70178 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: 4.04
• LOG S: -4.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4