N-methyl-3-(2-oxopyrrolidin-1-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 705119
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(N2C(=O)CCC2)ccc1)C
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H23N5O2/c1-13(2)23-12-19-20-16(23)11-21(3)18(25)14-6-4-7-15(10-14)22-9-5-8-17(22)24/h4,6-7,10,12-13H,5,8-9,11H2,1-3H3
• InChIKey: FBJXPYSHLGSZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31568223
• LogD (pH = 7.4): 0.31579316
• Log P: 0.3157946
• 摩尔折射率: 96.9787 cm^3
• 极化性: 35.67059 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: -0.1
• LOG S: -2.91
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5