1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclobutan-1-amine

• ChemBase编号: 403109
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C2(N)CCC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C1(N)CCC1
• InChI: InChI=1S/C20H26N4O/c1-14-5-7-15(8-6-14)17-12-22-23-18(17)16-4-2-11-24(13-16)19(25)20(21)9-3-10-20/h5-8,12,16H,2-4,9-11,13,21H2,1H3,(H,22,23)
• InChIKey: NUDIMZZRDQBLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclobutan-1-amine
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclobutan-1-amine
• 别名: 1-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclobutanamine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46813843
• LogD (pH = 7.4): 1.1168925
• Log P: 2.2508383
• 摩尔折射率: 99.9771 cm^3
• 极化性: 39.561283 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3