N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 476032
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@@H]1C[C@H](N(Cc2sc(cc2)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H25N5O2S/c1-4-19-18(25)16-8-13(20-17(24)15-7-11(2)21-22-15)9-23(16)10-14-6-5-12(3)26-14/h5-7,13,16H,4,8-10H2,1-3H3,(H,19,25)(H,20,24)(H,21,22)/t13-,16+/m1/s1
• InChIKey: OMBCCJUGAOKAEH-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.872536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26453
• LogD (pH = 7.4): 1.0038966
• Log P: 1.1166601
• 摩尔折射率: 102.6314 cm^3
• 极化性: 38.529537 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.29
• LOG S: -3.0
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6