N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 614699
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n12c(nc(cc1NC(c1ncnn1CC)C1CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H23N7/c1-3-27-21(22-13-23-27)20(16-9-10-16)25-19-12-17(15-7-5-4-6-8-15)24-18-11-14(2)26-28(18)19/h4-8,11-13,16,20,25H,3,9-10H2,1-2H3
• InChIKey: FEGAZNBOACIVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-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): 3.2674496
• LogD (pH = 7.4): 3.2678046
• Log P: 3.2678092
• 摩尔折射率: 131.0294 cm^3
• 极化性: 41.99642 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.54
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6