methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 452224
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c12c(cnn1cc(cn2)CN(Cc1n(cnn1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nncn1C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-23(12-17-22-20-13-24(17)2)10-14-8-19-18-16(9-21-25(18)11-14)15-6-4-3-5-7-15/h3-9,11,13H,10,12H2,1-2H3
• InChIKey: LEFVBCFRBWTAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8645601
• LogD (pH = 7.4): 1.1780868
• Log P: 1.1839887
• 摩尔折射率: 109.4598 cm^3
• 极化性: 37.68254 Å^3
• 极化表面积: 64.14 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.09
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 5