1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 521709
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C19H23FN4O/c1-12-17(18(23-22-12)13-4-5-13)19(25)24-10-2-3-16(11-24)21-15-8-6-14(20)7-9-15/h6-9,13,16,21H,2-5,10-11H2,1H3,(H,22,23)
• InChIKey: QZWMGYWXKDSZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.1535647
• LogD (pH = 7.4): 2.2120748
• Log P: 2.2128885
• 摩尔折射率: 97.2622 cm^3
• 极化性: 35.350574 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.854381
• 质子受体: 3