(3R,5S)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 738560
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(cc(n1)C)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H27N5O2/c1-12-7-15(21(2)20-12)11-19-16(23)13-8-14(10-18-9-13)17(24)22-5-3-4-6-22/h7,13-14,18H,3-6,8-11H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: JUFBMNVPWNWMSC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.380966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9544508
• LogD (pH = 7.4): -2.477508
• Log P: -0.9185635
• 摩尔折射率: 102.8677 cm^3
• 极化性: 35.265385 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.24
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4