N-(2,3-dihydro-1H-inden-2-yl)-2,5,7-trimethyl-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 791861
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(C(=O)N(C3Cc4c(C3)cccc4)CCC)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCCN(C(=O)c1c(C)nn2c1nc(C)cc2C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-5-10-25(19-12-17-8-6-7-9-18(17)13-19)22(27)20-16(4)24-26-15(3)11-14(2)23-21(20)26/h6-9,11,19H,5,10,12-13H2,1-4H3
• InChIKey: FDJKHQTXHKSNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2,5,7-trimethyl-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2,5,7-trimethyl-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2,5,7-trimethyl-N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.405335
• LogD (pH = 7.4): 3.4053862
• Log P: 3.405387
• 摩尔折射率: 118.5981 cm^3
• 极化性: 40.428192 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.0
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4