1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 435971
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-3-11-27-15-20(16(2)25-27)22(28)26-12-7-10-18(14-26)21-19(13-23-24-21)17-8-5-4-6-9-17/h4-6,8-9,13,15,18H,3,7,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: QUNVDYNIESWQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8158016
• LogD (pH = 7.4): 2.815999
• Log P: 2.8160014
• 摩尔折射率: 123.1622 cm^3
• 极化性: 43.01557 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5