(3R,5R)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 794318
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2n(ncc2)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1ccnn1C
• InChI: InChI=1S/C17H27N5O2/c1-21-15(5-7-20-21)4-6-19-16(23)13-10-14(12-18-11-13)17(24)22-8-2-3-9-22/h5,7,13-14,18H,2-4,6,8-12H2,1H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: KVQXVTABMWAODU-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.605095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.025135
• LogD (pH = 7.4): -2.5489175
• Log P: -0.9899739
• 摩尔折射率: 103.1416 cm^3
• 极化性: 35.34512 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.17
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5