1-(2,5-dimethylfuran-3-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 587124
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3ncnc3)C)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(c1cc(oc1C)C)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C18H23N7O2/c1-12-8-15(13(2)27-12)18(26)24-6-4-14(5-7-24)17-22-21-16(23(17)3)9-25-11-19-10-20-25/h8,10-11,14H,4-7,9H2,1-3H3
• InChIKey: PMVGXIHZJNFATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11326625
• LogD (pH = 7.4): -0.11289702
• Log P: -0.112892315
• 摩尔折射率: 114.0643 cm^3
• 极化性: 36.701782 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4