4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

• ChemBase编号: 642797
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H24N6O2/c1-13-2-3-14(10-17(13)25-9-8-20-19(25)27)18(26)23-15-4-6-16(7-5-15)24-11-21-22-12-24/h2-3,10-12,15-16H,4-9H2,1H3,(H,20,27)(H,23,26)/t15-,16-
• InChIKey: KFWUOGQXKOFVJV-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]benzamide
• 别名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.902749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43023252
• LogD (pH = 7.4): 0.43049154
• Log P: 0.43049487
• 摩尔折射率: 103.2057 cm^3
• 极化性: 37.8634 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.1
• LOG S: -3.11
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4