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

• ChemBase编号: 730908
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N2CC(c3n(c(nn3)Cn3nccc3)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-10-16(14(2)27-13)19(26)24-8-4-6-15(11-24)18-22-21-17(23(18)3)12-25-9-5-7-20-25/h5,7,9-10,15H,4,6,8,11-12H2,1-3H3
• InChIKey: LRKPUUCVINZSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-3-[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)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-3-[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): 0.72925097
• LogD (pH = 7.4): 0.7295312
• Log P: 0.7295348
• 摩尔折射率: 114.7362 cm^3
• 极化性: 37.546333 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: 1.21
• LOG S: -2.92
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4