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

• ChemBase编号: 435137
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1[C@H](C(=O)N2CCCCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1nn(c(c1)c1ccccc1)C)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c1-23-19(16-9-4-2-5-10-16)15-17(22-23)20(26)25-14-8-11-18(25)21(27)24-12-6-3-7-13-24/h2,4-5,9-10,15,18H,3,6-8,11-14H2,1H3/t18-/m0/s1
• InChIKey: OECAUGQXRJYTJM-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.018667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2386866
• LogD (pH = 7.4): 2.2386878
• Log P: 2.2386878
• 摩尔折射率: 115.6034 cm^3
• 极化性: 40.846203 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: 0.61
• LOG S: -2.39
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3