N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 760395
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CN(C(=O)C1)Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-17(14(2)23(4)21-13)12-22(3)19(26)16-8-18(25)24(11-16)10-15-6-5-7-20-9-15/h5-7,9,16H,8,10-12H2,1-4H3
• InChIKey: RVRUSYXYQJTLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-1-(3-pyridinylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42115262
• LogD (pH = 7.4): -0.3478422
• Log P: -0.34680638
• 摩尔折射率: 110.569 cm^3
• 极化性: 37.548786 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.67
• LOG S: -1.23
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5