(2S,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-cyclopropaneamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 598076
• 分子式: C16H22ClN5O3
• 平均质量: 367.83058
• 单一同位素质量: 367.14111727
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](NC(=O)C3CC3)C2)c(cn(n1)C)Cl
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1nn(cc1Cl)C)NC(=O)C1CC1
• InChI: InChI=1S/C16H22ClN5O3/c1-3-18-15(24)12-6-10(19-14(23)9-4-5-9)7-22(12)16(25)13-11(17)8-21(2)20-13/h8-10,12H,3-7H2,1-2H3,(H,18,24)(H,19,23)/t10-,12-/m0/s1
• InChIKey: GPBOZWZTGUNZFM-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-cyclopropaneamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-cyclopropaneamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-[(cyclopropylcarbonyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.118926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09766514
• LogD (pH = 7.4): -0.09766489
• Log P: -0.09766481
• 摩尔折射率: 102.9228 cm^3
• 极化性: 35.034504 Å^3
• 极化表面积: 96.33 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: -2.03
• LOG S: -1.46
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5