(2S,4R)-4-amino-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 623380
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c(C)n(n(c1=O)c1ccccc1)C)N
• InChI: InChI=1S/C19H27N5O2/c1-4-21-18(25)17-10-14(20)11-23(17)12-16-13(2)22(3)24(19(16)26)15-8-6-5-7-9-15/h5-9,14,17H,4,10-12,20H2,1-3H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: FTHJXJVVYHAXOR-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.418964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4727366
• LogD (pH = 7.4): -2.2853642
• Log P: -0.34280324
• 摩尔折射率: 102.0892 cm^3
• 极化性: 39.16163 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.33
• 极化表面积: 85.29 Å^2
• 可自由旋转的化学键: 5