2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 637772
• 分子式: C13H13F3N6O
• 平均质量: 326.2771296
• 单一同位素质量: 326.11029373
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H13F3N6O/c14-13(15,16)10-7(4-19-12(17)20-10)11(23)18-5-9-6-2-1-3-8(6)21-22-9/h4H,1-3,5H2,(H,18,23)(H,21,22)(H2,17,19,20)
• InChIKey: MKXVZUQVXQTLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.819384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.119372
• LogD (pH = 7.4): 1.1195155
• Log P: 1.1195189
• 摩尔折射率: 77.636 cm^3
• 极化性: 26.793434 Å^3
• 极化表面积: 109.58 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: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.98
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4