4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1-methylcyclopropanecarbonyl)piperidine

• ChemBase编号: 328831
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1(C)CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H28N6O/c1-4-25-16(13-24-12-9-20-14(24)2)21-22-17(25)15-5-10-23(11-6-15)18(26)19(3)7-8-19/h9,12,15H,4-8,10-11,13H2,1-3H3
• InChIKey: GYYIPQCODBUIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(1-methylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33196902
• LogD (pH = 7.4): 0.45081145
• Log P: 0.67311394
• 摩尔折射率: 101.4445 cm^3
• 极化性: 37.98216 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5