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

• ChemBase编号: 372787
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-3-7-18-14-20(26(2)25-18)22(28)27-12-10-17(11-13-27)21-19(15-23-24-21)16-8-5-4-6-9-16/h4-6,8-9,14-15,17H,3,7,10-13H2,1-2H3,(H,23,24)
• InChIKey: HVBLHNKAMRFTJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9600642
• LogD (pH = 7.4): 2.960218
• Log P: 2.96022
• 摩尔折射率: 123.0938 cm^3
• 极化性: 43.01693 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: 2.31
• LOG S: -3.92
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5