(2S,4S)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 717690
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(nc(cc1C)C)CC(=O)N[C@H]1C[C@H](N(Cc2nc[nH]c2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-20-18(27)16-6-14(8-24(16)9-15-7-19-11-21-15)22-17(26)10-25-13(3)5-12(2)23-25/h5,7,11,14,16H,4,6,8-10H2,1-3H3,(H,19,21)(H,20,27)(H,22,26)/t14-,16-/m0/s1
• InChIKey: OVAZKOISOOLLRV-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(3,5-dimethylpyrazol-1-yl)acetamido]-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}-N-ethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.900907
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.994553
• LogD (pH = 7.4): -1.2875564
• Log P: -1.2554435
• 摩尔折射率: 112.4344 cm^3
• 极化性: 38.73797 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 3
• Log P: -1.5
• LOG S: -1.95
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7