1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 746830
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H29N5O/c1-4-6-19-14-21(27(3)26-19)23(29)28-11-9-17(10-12-28)22-20(15-24-25-22)18-8-5-7-16(2)13-18/h5,7-8,13-15,17H,4,6,9-12H2,1-3H3,(H,24,25)
• InChIKey: PPSSQCCYKQWSAF-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-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

Provided by Chembridge

• LOG S: -4.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.77

JChem

• 摩尔折射率: 128.135 cm^3
• 极化性: 44.782314 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
• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4734855
• LogD (pH = 7.4): 3.4736395
• Log P: 3.4736414