6-[(diethylamino)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 396469
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1nnc2n1CCC2)CC
• InChI: InChI=1S/C18H24N8O/c1-3-24(4-2)11-13-8-19-17-14(9-21-26(17)12-13)18(27)20-10-16-23-22-15-6-5-7-25(15)16/h8-9,12H,3-7,10-11H2,1-2H3,(H,20,27)
• InChIKey: RWDDVZLQZXAREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.634195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1503446
• LogD (pH = 7.4): -1.3895706
• Log P: -0.3252367
• 摩尔折射率: 115.1319 cm^3
• 极化性: 38.00461 Å^3
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 7