4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine

• ChemBase编号: 396473
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C1(C(C1C(=O)N1CCC(c2n(c(nn2)Cn2cncc2)CC)CC1)(C)C)(C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H32N6O/c1-6-27-16(13-25-12-9-22-14-25)23-24-18(27)15-7-10-26(11-8-15)19(28)17-20(2,3)21(17,4)5/h9,12,14-15,17H,6-8,10-11,13H2,1-5H3
• InChIKey: FTOASRRINWKYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6426976
• LogD (pH = 7.4): 1.1074581
• Log P: 1.1681674
• 摩尔折射率: 110.5502 cm^3
• 极化性: 41.7338 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: 2.32
• LOG S: -3.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5