1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 695211
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C(=O)N2CCN(Cc3nc(on3)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H26N6O2/c1-13-20-16(22-26-13)12-23-7-9-24(10-8-23)18(25)15-11-19-21-17(15)14-5-3-2-4-6-14/h11,14H,2-10,12H2,1H3,(H,19,21)
• InChIKey: YNVRXPWQZGRDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 11.188349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7414341
• LogD (pH = 7.4): 1.7575536
• Log P: 1.757834
• 摩尔折射率: 99.6411 cm^3
• 极化性: 36.7395 Å^3
• 极化表面积: 91.15 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4