(2S,4R)-1-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 722843
• 分子式: C16H24ClN5O3
• 平均质量: 369.84646
• 单一同位素质量: 369.15676733
• SMILES: N1(C(=O)c2c(c[nH]n2)Cl)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC
• Canonical SMILES: CCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1n[nH]cc1Cl)C(=O)N(CC)CC
• InChI: InChI=1S/C16H24ClN5O3/c1-4-13(23)19-10-7-12(15(24)21(5-2)6-3)22(9-10)16(25)14-11(17)8-18-20-14/h8,10,12H,4-7,9H2,1-3H3,(H,18,20)(H,19,23)/t10-,12+/m1/s1
• InChIKey: ZIUUTTJZLLLMFU-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4R)-1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-N,N-diethyl-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.049691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2798702
• LogD (pH = 7.4): 0.27891812
• Log P: 0.27988276
• 摩尔折射率: 94.5798 cm^3
• 极化性: 35.817272 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.46
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6