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

• ChemBase编号: 535346
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(c(c(n[nH]1)CC)C)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C15H24N6/c1-4-13-11(2)14(18-17-13)9-21-7-5-12(6-8-21)15-19-16-10-20(15)3/h10,12H,4-9H2,1-3H3,(H,17,18)
• InChIKey: RBBOTMFIHBCHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(5-ethyl-4-methyl-2H-pyrazol-3-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.842886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.272631
• LogD (pH = 7.4): 0.46262878
• Log P: 1.0216764
• 摩尔折射率: 86.7298 cm^3
• 极化性: 31.561548 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 0.04
• LOG S: -3.42
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3