2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide

• ChemBase编号: 520459
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N[C@H]1CC[C@H](n2cnnc2)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C20H25N5O2/c1-2-18(25-11-14-5-3-4-6-17(14)20(25)27)19(26)23-15-7-9-16(10-8-15)24-12-21-22-13-24/h3-6,12-13,15-16,18H,2,7-11H2,1H3,(H,23,26)/t15-,16-,18?
• InChIKey: WULZKDWVKZBZKN-IBOPQAGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide
• IUPAC传统名: 2-(1-oxo-3H-isoindol-2-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]butanamide
• 别名: 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.778221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0573361
• LogD (pH = 7.4): 1.0575949
• Log P: 1.0575982
• 摩尔折射率: 103.8539 cm^3
• 极化性: 38.633358 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.39
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5