2,3-dimethyl-5-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 474385
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1n2c(nn1)CCC2
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCc1nnc2n1CCC2)c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-13-14(2)25-27-18(21-12-19-24-23-17-9-6-10-26(17)19)11-16(22-20(13)27)15-7-4-3-5-8-15/h3-5,7-8,11,21H,6,9-10,12H2,1-2H3
• InChIKey: XARMXEQRZXJSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3-dimethyl-5-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.184724
• LogD (pH = 7.4): 2.1853626
• Log P: 2.1853707
• 摩尔折射率: 116.9609 cm^3
• 极化性: 40.001385 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.88
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4