(1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 478586
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C17H25N5/c1-13-5-14(2)17(10-22-12-19-11-20-22)6-16(13)9-21-4-3-15(7-18)8-21/h5-6,11-12,15H,3-4,7-10,18H2,1-2H3
• InChIKey: IVZVRAJGGITAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.273412
• LogD (pH = 7.4): -2.1352522
• Log P: 1.6760654
• 摩尔折射率: 102.8732 cm^3
• 极化性: 34.512146 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.24
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5