1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 383239
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-15-12-18(13-16(2)23-15)25-8-10-26(11-9-25)21(27)19-14-22-24-20(19)17-6-4-3-5-7-17/h12-14,17H,3-11H2,1-2H3,(H,22,24)
• InChIKey: ORDNHZSQWZRBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.193779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69208807
• LogD (pH = 7.4): 0.99145794
• Log P: 2.4988148
• 摩尔折射率: 107.9856 cm^3
• 极化性: 40.2157 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3