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

• ChemBase编号: 383137
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(nnc1C1CCN(C(=O)c2oc(cc2)OC)CC1)Cn1cncc1)CC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C19H24N6O3/c1-3-25-16(12-23-11-8-20-13-23)21-22-18(25)14-6-9-24(10-7-14)19(26)15-4-5-17(27-2)28-15/h4-5,8,11,13-14H,3,6-7,9-10,12H2,1-2H3
• InChIKey: QMAHEYMPRSKFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -0.46518797
• LogD (pH = 7.4): -4.2972312E-4
• Log P: 0.060279485
• 摩尔折射率: 103.8815 cm^3
• 极化性: 38.41862 Å^3
• 极化表面积: 91.21 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.1
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6