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

• ChemBase编号: 528949
• 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)OCC)CC1)C)Cn1nccc1
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H24N6O3/c1-3-27-17-6-5-15(28-17)19(26)24-11-7-14(8-12-24)18-22-21-16(23(18)2)13-25-10-4-9-20-25/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3
• InChIKey: WQYLBTHBWPKFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethoxyfuran-2-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethoxyfuran-2-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-ethoxy-2-furoyl)-4-[4-methyl-5-(1H-pyrazol-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): 0.38264352
• LogD (pH = 7.4): 0.38292986
• Log P: 0.3829335
• 摩尔折射率: 114.9334 cm^3
• 极化性: 38.41269 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