(2S,4R)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 687066
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CCCCC2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1c[nH]nc1C1CCCCC1)N
• InChI: InChI=1S/C17H27N5O2/c1-2-19-16(23)14-8-12(18)10-22(14)17(24)13-9-20-21-15(13)11-6-4-3-5-7-11/h9,11-12,14H,2-8,10,18H2,1H3,(H,19,23)(H,20,21)/t12-,14+/m1/s1
• InChIKey: XYCUOWQVJVCGIU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.125297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5047498
• LogD (pH = 7.4): -1.3026289
• Log P: 0.3459807
• 摩尔折射率: 92.2247 cm^3
• 极化性: 35.14043 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.8
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4