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

• ChemBase编号: 475718
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2oc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H22N6O3/c1-22-15(11-23-9-7-19-12-23)20-21-17(22)13-4-3-8-24(10-13)18(25)14-5-6-16(26-2)27-14/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3
• InChIKey: DXWYUBCLUTYRJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66609204
• LogD (pH = 7.4): -0.20133041
• Log P: -0.140621
• 摩尔折射率: 98.9789 cm^3
• 极化性: 36.589714 Å^3
• 极化表面积: 91.21 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: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.58
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5