2,5,7-trimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 723785
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(nc(c1C(=O)N[C@@H]1CC[C@@H](n3cnnc3)CC1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1)c(n2)C
• InChI: InChI=1S/C18H23N7O/c1-11-8-12(2)25-17(21-11)16(13(3)23-25)18(26)22-14-4-6-15(7-5-14)24-9-19-20-10-24/h8-10,14-15H,4-7H2,1-3H3,(H,22,26)/t14-,15-
• InChIKey: CBKMNZWLUBRMBV-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 2,5,7-trimethyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.007534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23840515
• LogD (pH = 7.4): 0.238715
• Log P: 0.23871991
• 摩尔折射率: 110.6295 cm^3
• 极化性: 36.328026 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.22
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 3