1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one

• ChemBase编号: 429470
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC2(CC2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC1(C)CC1)Cn1cncc1
• InChI: InChI=1S/C20H30N6O/c1-3-26-17(14-24-13-10-21-15-24)22-23-19(26)16-5-11-25(12-6-16)18(27)4-7-20(2)8-9-20/h10,13,15-16H,3-9,11-12,14H2,1-2H3
• InChIKey: WXUALMBVNYURKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1-methylcyclopropyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4017839
• LogD (pH = 7.4): 0.86654294
• Log P: 0.9272522
• 摩尔折射率: 106.154 cm^3
• 极化性: 39.89558 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.49
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7