1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 572377
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3c(ccs3)C)C2)C(=O)NC)c(nn(c1)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C18H25N5O2S/c1-11-5-6-26-16(11)10-23-8-13(7-15(23)18(25)19-3)20-17(24)14-9-22(4)21-12(14)2/h5-6,9,13,15H,7-8,10H2,1-4H3,(H,19,25)(H,20,24)/t13-,15+/m1/s1
• InChIKey: MFEGMQGDYNPFDF-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.581152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6403808
• LogD (pH = 7.4): 0.6964725
• Log P: 0.8310877
• 摩尔折射率: 113.2062 cm^3
• 极化性: 38.44674 Å^3
• 极化表面积: 79.26 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: -0.03
• LOG S: -3.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5