2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 648774
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(c1cc(ccc1)C)N(C)C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1nncn1C(C)C)C)c1cccc(c1)C)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)23-12-19-20-16(23)11-22(6)18(24)17(21(4)5)15-9-7-8-14(3)10-15/h7-10,12-13,17H,11H2,1-6H3
• InChIKey: BNZSCQWQQWAMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41824588
• LogD (pH = 7.4): 1.1745231
• Log P: 1.47419
• 摩尔折射率: 98.2621 cm^3
• 极化性: 36.842476 Å^3
• 极化表面积: 54.26 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: 1.14
• LOG S: -2.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6