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

• ChemBase编号: 600726
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1n(cnn1)C(C)C)C)C
• Canonical SMILES: CN(C(=O)C(n1ccnc1C(C)C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H26N6O/c1-11(2)15-17-7-8-21(15)13(5)16(23)20(6)9-14-19-18-10-22(14)12(3)4/h7-8,10-13H,9H2,1-6H3
• InChIKey: NLBLNAPGXVHWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-(2-isopropylimidazol-1-yl)-N-methylpropanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10282592
• LogD (pH = 7.4): 0.715361
• Log P: 0.8479727
• 摩尔折射率: 90.9204 cm^3
• 极化性: 33.990856 Å^3
• 极化表面积: 68.84 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: 0.01
• LOG S: -2.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6