1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 836848
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C18H26N6O/c1-23-12-20-22-17(23)14-7-9-24(10-8-14)18(25)15-11-19-21-16(15)13-5-3-2-4-6-13/h11-14H,2-10H2,1H3,(H,19,21)
• InChIKey: XQBJEIUBAQFXBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.201581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.357543
• LogD (pH = 7.4): 1.3577445
• Log P: 1.3578159
• 摩尔折射率: 98.7155 cm^3
• 极化性: 36.009533 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.67
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3