3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-pyrazol-5-amine

• ChemBase编号: 605198
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)14-6-2-1-5-13(14)8-7-12-4-3-9-25(11-12)17(26)15-10-16(22)24-23-15/h1-2,5-6,10,12H,3-4,7-9,11H2,(H3,22,23,24)
• InChIKey: SQQDSEZXQXGJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-pyrazol-5-amine
• IUPAC传统名: 5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-2H-pyrazol-3-amine
• 别名: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.666644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3376982
• LogD (pH = 7.4): 3.3375363
• Log P: 3.3377664
• 摩尔折射率: 94.0832 cm^3
• 极化性: 33.90244 Å^3
• 极化表面积: 75.01 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: 2
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.64
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5