5-methyl-N-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}pyridin-2-amine

• ChemBase编号: 789526
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(nnn(c1)CCCNc1ncc(cc1)C)c1n(ccn1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C15H19N7/c1-12-4-5-14(18-10-12)16-6-3-8-22-11-13(19-20-22)15-17-7-9-21(15)2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,16,18)
• InChIKey: KTGKTEZSZHMNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}pyridin-2-amine
• IUPAC传统名: 5-methyl-N-{3-[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]propyl}pyridin-2-amine
• 别名: 5-methyl-N-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47263065
• LogD (pH = 7.4): 1.612789
• Log P: 1.7607219
• 摩尔折射率: 108.2455 cm^3
• 极化性: 32.163097 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 0.54
• LOG S: -1.83
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6