4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 733845
• 分子式: C17H28ClN5O2
• 平均质量: 369.88952
• 单一同位素质量: 369.19315284
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N[C@@H]1C[C@H](N(C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C17H28ClN5O2/c1-5-8-23-10-12(9-14(23)17(25)22(6-2)7-3)19-16(24)15-13(18)11-21(4)20-15/h11-12,14H,5-10H2,1-4H3,(H,19,24)/t12-,14+/m1/s1
• InChIKey: FDQYKTLZMRUUMF-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• 别名: (4R)-4-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-N,N-diethyl-1-propyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.497511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38889658
• LogD (pH = 7.4): 1.1254733
• Log P: 1.355459
• 摩尔折射率: 110.1703 cm^3
• 极化性: 37.813698 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: 0.13
• LOG S: -3.32
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7