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

• ChemBase编号: 778309
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2oc(cc2)OC)CC1)CC)Cn1nccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C19H24N6O3/c1-3-25-16(13-24-10-4-9-20-24)21-22-18(25)14-7-11-23(12-8-14)19(26)15-5-6-17(27-2)28-15/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3
• InChIKey: WKTMBJBIXWYQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-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): 0.38265207
• LogD (pH = 7.4): 0.38292995
• Log P: 0.3829335
• 摩尔折射率: 114.9334 cm^3
• 极化性: 38.41261 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: 1.66
• LOG S: -3.42
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6