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

• ChemBase编号: 445365
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCn1nc(cc1)C)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C18H27N7O2/c1-3-19-18(27)15-10-14(11-24(15)12-16-20-6-7-21-16)22-17(26)5-9-25-8-4-13(2)23-25/h4,6-8,14-15H,3,5,9-12H2,1-2H3,(H,19,27)(H,20,21)(H,22,26)/t14-,15-/m0/s1
• InChIKey: MTZWURSWJDWDKR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(3-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-{[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.615824
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8964505
• LogD (pH = 7.4): -1.2533034
• Log P: -1.2262975
• 摩尔折射率: 111.8333 cm^3
• 极化性: 38.815666 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.4
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 8