(2S,4R)-4-amino-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 556503
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)c2cn(nc2)c2c(OC)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnn(c1)c1ccccc1OC)N
• InChI: InChI=1S/C17H21N5O3/c1-19-16(23)14-7-12(18)10-21(14)17(24)11-8-20-22(9-11)13-5-3-4-6-15(13)25-2/h3-6,8-9,12,14H,7,10,18H2,1-2H3,(H,19,23)/t12-,14+/m1/s1
• InChIKey: XXYWWSPTNQLMJB-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8955145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4823694
• LogD (pH = 7.4): -2.280301
• Log P: -0.5427234
• 摩尔折射率: 92.8199 cm^3
• 极化性: 35.84033 Å^3
• 极化表面积: 102.48 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.1
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 4