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

• ChemBase编号: 339523
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C2(CC2)N)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C19H24N4O/c1-13-4-6-14(7-5-13)16-11-21-22-17(16)15-3-2-10-23(12-15)18(24)19(20)8-9-19/h4-7,11,15H,2-3,8-10,12,20H2,1H3,(H,21,22)
• InChIKey: QRVLQHJMUISVFM-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}cyclopropan-1-amine
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclopropanamine

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): -0.7742589
• LogD (pH = 7.4): 0.8858752
• Log P: 1.8062698
• 摩尔折射率: 95.3761 cm^3
• 极化性: 37.715946 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: 1.91
• LOG S: -3.2
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3