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

• ChemBase编号: 847034
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(o1)C)Cn1ccnc1C
• InChI: InChI=1S/C20H28N6O/c1-4-26-19(14-25-12-9-21-16(25)3)22-23-20(26)17-7-10-24(11-8-17)13-18-6-5-15(2)27-18/h5-6,9,12,17H,4,7-8,10-11,13-14H2,1-3H3
• InChIKey: TVUQISXZNNEYSZ-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-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(5-methyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6761212
• LogD (pH = 7.4): -0.12512639
• Log P: 1.0946901
• 摩尔折射率: 107.4263 cm^3
• 极化性: 39.79566 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.25
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6