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

• ChemBase编号: 416750
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1nccc1C)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)NC(=O)Cn1nccc1C
• InChI: InChI=1S/C19H26N6O2/c1-3-21-19(27)17-10-16(12-24(17)11-15-5-7-20-8-6-15)23-18(26)13-25-14(2)4-9-22-25/h4-9,16-17H,3,10-13H2,1-2H3,(H,21,27)(H,23,26)/t16-,17-/m0/s1
• InChIKey: LFRYNVYPDBIYEQ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4798846
• LogD (pH = 7.4): -0.6049515
• Log P: -0.56748796
• 摩尔折射率: 113.2534 cm^3
• 极化性: 39.23793 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -1.08
• LOG S: -0.99
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7