(2S,4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide

• ChemBase编号: 695929
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2(CC2)C)C1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cn(nc1C)C)NC(=O)C1(C)CC1)CC
• InChI: InChI=1S/C20H33N5O2/c1-6-24(7-2)18(26)17-10-16(21-19(27)20(4)8-9-20)13-25(17)12-15-11-23(5)22-14(15)3/h11,16-17H,6-10,12-13H2,1-5H3,(H,21,27)/t16-,17-/m0/s1
• InChIKey: APSFQDZNYLODFH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-{[(1-methylcyclopropyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.525436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29524484
• LogD (pH = 7.4): 0.7616938
• Log P: 0.823713
• 摩尔折射率: 116.8987 cm^3
• 极化性: 40.775505 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7