(2S,4R)-1-acetyl-N-ethyl-4-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 772810
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCc1c(n(nc1C)C)C)C(=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H29N5O3/c1-6-19-18(26)16-9-14(10-23(16)13(4)24)20-17(25)8-7-15-11(2)21-22(5)12(15)3/h14,16H,6-10H2,1-5H3,(H,19,26)(H,20,25)/t14-,16+/m1/s1
• InChIKey: KGRAYTKJQCOTBL-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-acetyl-N-ethyl-4-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-acetyl-N-ethyl-4-[3-(trimethylpyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-acetyl-N-ethyl-4-{[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.029513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1142107
• LogD (pH = 7.4): -1.1117224
• Log P: -1.1116905
• 摩尔折射率: 109.4844 cm^3
• 极化性: 37.4731 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.35
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6