N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 547980
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(nn(c1)CC)C)CN(C(=O)C1CN(C(=O)C1)Cc1ncccc1)C
• Canonical SMILES: CCn1nc(c(c1)CN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-4-24-12-16(14(2)21-24)10-22(3)19(26)15-9-18(25)23(11-15)13-17-7-5-6-8-20-17/h5-8,12,15H,4,9-11,13H2,1-3H3
• InChIKey: UTGSFDNCMOVNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12643227
• LogD (pH = 7.4): -0.10832369
• Log P: -0.10808786
• 摩尔折射率: 109.6457 cm^3
• 极化性: 37.626617 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.6
• LOG S: -1.29
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6