(2R,4R)-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 570568
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)[C@@H]1NC[C@@H](C1)O)C
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C15H26N4O2/c1-9(2)19-11(4)13(10(3)17-19)8-18(5)15(21)14-6-12(20)7-16-14/h9,12,14,16,20H,6-8H2,1-5H3/t12-,14-/m1/s1
• InChIKey: KSGUQRBYEHQEDY-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-4-hydroxy-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4456491
• LogD (pH = 7.4): -2.0823402
• Log P: -0.34778187
• 摩尔折射率: 93.4224 cm^3
• 极化性: 31.631569 Å^3
• 极化表面积: 70.39 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: -0.72
• LOG S: -2.04
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4