N-cycloheptyl-1-{2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 441435
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CCCCCC2)CCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C)NC1CCCCCC1
• InChI: InChI=1S/C27H35N5O3/c1-18-20(15-28-30(18)2)17-32-26(34)22-12-7-13-23(24(22)27(32)35)31-14-8-9-19(16-31)25(33)29-21-10-5-3-4-6-11-21/h7,12-13,15,19,21H,3-6,8-11,14,16-17H2,1-2H3,(H,29,33)
• InChIKey: VSTFJIMZKSYGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-{2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-{2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-cycloheptyl-1-{2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.257763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2663527
• LogD (pH = 7.4): 3.2666247
• Log P: 3.2666283
• 摩尔折射率: 147.8678 cm^3
• 极化性: 50.744125 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.61
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5