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

• ChemBase编号: 339784
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3nccc3)C)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-11-16(14(2)27-13)19(26)24-9-5-15(6-10-24)18-22-21-17(23(18)3)12-25-8-4-7-20-25/h4,7-8,11,15H,5-6,9-10,12H2,1-3H3
• InChIKey: YQQYIGUHHFBYGZ-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-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethyl-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57333726
• LogD (pH = 7.4): 0.57362366
• Log P: 0.57362735
• 摩尔折射率: 114.8902 cm^3
• 极化性: 37.546413 Å^3
• 极化表面积: 81.98 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4