(2S,4R)-4-amino-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 575519
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(Cc2c(n3nccc3)cc(cc2C)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c(C)cc(cc1n1cccn1)C)N
• InChI: InChI=1S/C18H25N5O/c1-12-7-13(2)15(16(8-12)23-6-4-5-21-23)11-22-10-14(19)9-17(22)18(24)20-3/h4-8,14,17H,9-11,19H2,1-3H3,(H,20,24)/t14-,17+/m1/s1
• InChIKey: HUAVVGIELGUORM-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.727897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0440085
• LogD (pH = 7.4): -0.66892534
• Log P: 1.285195
• 摩尔折射率: 96.11 cm^3
• 极化性: 37.359653 Å^3
• 极化表面积: 76.18 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: 1.53
• LOG S: -2.9
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4