(2S,4R)-4-amino-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 329303
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]nc1c1cc(C)ccc1C)N
• InChI: InChI=1S/C18H25N5O/c1-11-4-5-12(2)15(6-11)17-13(8-21-22-17)9-23-10-14(19)7-16(23)18(24)20-3/h4-6,8,14,16H,7,9-10,19H2,1-3H3,(H,20,24)(H,21,22)/t14-,16+/m1/s1
• InChIKey: UCZRHKFQRWAYCI-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.455805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6172898
• LogD (pH = 7.4): -0.40705872
• Log P: 1.5366361
• 摩尔折射率: 96.1999 cm^3
• 极化性: 38.048237 Å^3
• 极化表面积: 87.04 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: 3
• Log P: 1.13
• LOG S: -2.55
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4