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

• ChemBase编号: 407068
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1C)n1cccn1)N
• InChI: InChI=1S/C17H23N5O/c1-12-8-15(22-7-3-6-20-22)5-4-13(12)10-21-11-14(18)9-16(21)17(23)19-2/h3-8,14,16H,9-11,18H2,1-2H3,(H,19,23)/t14-,16-/m0/s1
• InChIKey: QDTHYMKMXBDPLM-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.705709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6074243
• LogD (pH = 7.4): -1.1861367
• Log P: 0.7717736
• 摩尔折射率: 91.0688 cm^3
• 极化性: 35.59307 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: 1.03
• LOG S: -2.37
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4