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

• ChemBase编号: 663505
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n12c(nc(cc1NC(c1ncnn1CC)C1CC1)C(C)C)cc(n2)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)Nc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H25N7/c1-5-24-18(19-10-20-24)17(13-6-7-13)22-16-9-14(11(2)3)21-15-8-12(4)23-25(15)16/h8-11,13,17,22H,5-7H2,1-4H3
• InChIKey: FSTVDOOLBHVYGG-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-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5-isopropyl-2-methylpyrazolo[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): 2.6092184
• LogD (pH = 7.4): 2.6096206
• Log P: 2.6096258
• 摩尔折射率: 120.0581 cm^3
• 极化性: 36.494183 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: 2.59
• LOG S: -3.89
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6