1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 856772
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(nnn(c1)CC1(Cn2c(ncc2)C)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1nccn1CC1(CC1)Cn1nnc(c1)c1sccc1C
• InChI: InChI=1S/C16H19N5S/c1-12-3-8-22-15(12)14-9-21(19-18-14)11-16(4-5-16)10-20-7-6-17-13(20)2/h3,6-9H,4-5,10-11H2,1-2H3
• InChIKey: LQGHHMCPJWHBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4-(3-methylthiophen-2-yl)-1,2,3-triazole
• 别名: 1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(3-methyl-2-thienyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9294326
• LogD (pH = 7.4): 2.6984506
• Log P: 2.9417758
• 摩尔折射率: 98.2174 cm^3
• 极化性: 34.1264 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.18
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5