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

• ChemBase编号: 646699
• 分子式: C20H28N8O
• 平均质量: 396.48932
• 单一同位素质量: 396.23860756
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2c(ncc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1ccnc1C)Cn1ccnc1
• InChI: InChI=1S/C20H28N8O/c1-3-28-18(14-25-12-7-21-15-25)23-24-20(28)17-4-9-27(10-5-17)19(29)6-11-26-13-8-22-16(26)2/h7-8,12-13,15,17H,3-6,9-11,14H2,1-2H3
• InChIKey: ZERNPQLGXIZYSA-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-(2-methyl-1H-imidazol-1-yl)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-(2-methylimidazol-1-yl)propan-1-one
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1838405
• LogD (pH = 7.4): -0.9503265
• Log P: -0.645903
• 摩尔折射率: 111.5941 cm^3
• 极化性: 41.450745 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.27
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 7