1-[(2S)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]piperidine

• ChemBase编号: 766874
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)cc(nn1C)C(F)(F)F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cc(nn1C)C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C16H21F3N4O2/c1-21-12(10-13(20-21)16(17,18)19)15(25)23-9-5-6-11(23)14(24)22-7-3-2-4-8-22/h10-11H,2-9H2,1H3/t11-/m0/s1
• InChIKey: VOEWPLCYZFBEFV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 1-[(2S)-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidine-2-carbonyl]piperidine
• 别名: 1-(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-L-prolyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.019005
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4693108
• LogD (pH = 7.4): 1.469311
• Log P: 1.469311
• 摩尔折射率: 96.4409 cm^3
• 极化性: 31.208582 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.16
• LOG S: -3.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3