N-[(3R,5S)-5-(methylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 731889
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1C[C@H](N(Cc2cscc2)C1)C(=O)NC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1cscc1
• InChI: InChI=1S/C18H25N5O2S/c1-3-4-13-7-15(22-21-13)17(24)20-14-8-16(18(25)19-2)23(10-14)9-12-5-6-26-11-12/h5-7,11,14,16H,3-4,8-10H2,1-2H3,(H,19,25)(H,20,24)(H,21,22)/t14-,16+/m1/s1
• InChIKey: BELLZHZKVLSMKT-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.79363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.207349
• LogD (pH = 7.4): 1.0866705
• Log P: 1.1266565
• 摩尔折射率: 102.2703 cm^3
• 极化性: 38.604313 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.22
• LOG S: -3.06
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7