1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 395469
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1)C)C
• InChI: InChI=1S/C23H29N5O/c1-16(2)12-19-13-21(27(3)26-19)23(29)28-11-7-10-18(15-28)22-20(14-24-25-22)17-8-5-4-6-9-17/h4-6,8-9,13-14,16,18H,7,10-12,15H2,1-3H3,(H,24,25)
• InChIKey: BBSSKXSVRAGZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-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): 3.2886453
• LogD (pH = 7.4): 3.2887938
• Log P: 3.288796
• 摩尔折射率: 127.5436 cm^3
• 极化性: 44.86105 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: 2.67
• LOG S: -4.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5