N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 652915
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@H]1C[C@H](N(Cc2nc[nH]c2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nc[nH]c1)NC(=O)c1[nH]nc(c1)CCC
• InChI: InChI=1S/C18H27N7O2/c1-3-5-12-6-15(24-23-12)17(26)22-13-7-16(18(27)20-4-2)25(9-13)10-14-8-19-11-21-14/h6,8,11,13,16H,3-5,7,9-10H2,1-2H3,(H,19,21)(H,20,27)(H,22,26)(H,23,24)/t13-,16-/m0/s1
• InChIKey: FLCPUNODLNYVTP-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.793274
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0478178
• LogD (pH = 7.4): -0.3664609
• Log P: -0.33397564
• 摩尔折射率: 102.3457 cm^3
• 极化性: 38.61183 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.75
• LOG S: -1.74
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 8