N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 672810
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)CC(C(=O)NCc2n[nH]c(c2)COC)C1)Cc1ncccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C17H21N5O3/c1-25-11-15-7-14(20-21-15)8-19-17(24)12-6-16(23)22(9-12)10-13-4-2-3-5-18-13/h2-5,7,12H,6,8-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: JPRJHBWKNXZBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.773519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0840931
• LogD (pH = 7.4): -1.0666143
• Log P: -1.0663683
• 摩尔折射率: 91.1153 cm^3
• 极化性: 34.829193 Å^3
• 极化表面积: 100.21 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: -1.99
• LOG S: -0.01
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7