[(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 676322
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c(n(nc1C1CC1)CCCC)CN(Cc1ccncc1)C
• Canonical SMILES: CCCCn1nc(nc1CN(Cc1ccncc1)C)C1CC1
• InChI: InChI=1S/C17H25N5/c1-3-4-11-22-16(19-17(20-22)15-5-6-15)13-21(2)12-14-7-9-18-10-8-14/h7-10,15H,3-6,11-13H2,1-2H3
• InChIKey: GKKIDEJMOPFXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl](methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2258592
• LogD (pH = 7.4): 2.7412598
• Log P: 2.7540262
• 摩尔折射率: 100.3581 cm^3
• 极化性: 33.99742 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -0.6
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8