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

• ChemBase编号: 752898
• 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)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)C)C
• InChI: InChI=1S/C23H29N5O/c1-16(2)13-19-14-21(27(3)26-19)23(29)28-11-9-18(10-12-28)22-20(15-24-25-22)17-7-5-4-6-8-17/h4-8,14-16,18H,9-13H2,1-3H3,(H,24,25)
• InChIKey: BCCPYQNFJFGRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(3-isobutyl-1-methyl-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): 3.247088
• LogD (pH = 7.4): 3.2472372
• Log P: 3.247239
• 摩尔折射率: 127.6424 cm^3
• 极化性: 44.86114 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: 2.66
• LOG S: -4.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5