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

• ChemBase编号: 556234
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1cn(nc1)c1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)c1cccc(c1)Cl)N
• InChI: InChI=1S/C16H20ClN5O/c1-19-16(23)15-6-13(18)10-21(15)8-11-7-20-22(9-11)14-4-2-3-12(17)5-14/h2-5,7,9,13,15H,6,8,10,18H2,1H3,(H,19,23)/t13-,15-/m0/s1
• InChIKey: RNXZYTSACJVQDU-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.163402
• LogD (pH = 7.4): -1.0758817
• Log P: 0.8623969
• 摩尔折射率: 90.8324 cm^3
• 极化性: 35.69132 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: 1.5
• LOG S: -2.92
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4