4-chloro-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 546667
• 分子式: C16H24ClN5O3
• 平均质量: 369.84646
• 单一同位素质量: 369.15676733
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C2CCOCC2)C(=O)NCC)c(c[nH]n1)Cl
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C16H24ClN5O3/c1-2-18-15(23)13-7-10(9-22(13)11-3-5-25-6-4-11)20-16(24)14-12(17)8-19-21-14/h8,10-11,13H,2-7,9H2,1H3,(H,18,23)(H,19,21)(H,20,24)/t10-,13-/m0/s1
• InChIKey: HFDDWRIKJQEDHE-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: (4S)-4-{[(4-chloro-1H-pyrazol-3-yl)carbonyl]amino}-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.218266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.040786
• LogD (pH = 7.4): -0.5136585
• Log P: -0.36353105
• 摩尔折射率: 94.5119 cm^3
• 极化性: 36.082832 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.12
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5