1-(cyclopropylmethyl)-5-({[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}amino)azepan-2-one

• ChemBase编号: 738050
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: n1(nc(c(c1C)CNC1CCN(C(=O)CC1)CC1CC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC1CCC(=O)N(CC1)CC1CC1)C
• InChI: InChI=1S/C22H29FN4O/c1-15-21(16(2)27(25-15)20-8-5-18(23)6-9-20)13-24-19-7-10-22(28)26(12-11-19)14-17-3-4-17/h5-6,8-9,17,19,24H,3-4,7,10-14H2,1-2H3
• InChIKey: WUWWHAUANDCPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-({[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}amino)azepan-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-5-({[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}amino)azepan-2-one
• 别名: 1-(cyclopropylmethyl)-5-({[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}amino)azepan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70134246
• LogD (pH = 7.4): 0.43331972
• Log P: 2.4638925
• 摩尔折射率: 109.2885 cm^3
• 极化性: 42.109753 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6