N-[1-(2,5-difluorophenyl)cyclopropyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 446108
• 分子式: C17H14F2N4O
• 平均质量: 328.3160664
• 单一同位素质量: 328.11356753
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1cnc2n(c1C)ncc2)F
• InChI: InChI=1S/C17H14F2N4O/c1-10-12(9-20-15-4-7-21-23(10)15)16(24)22-17(5-6-17)13-8-11(18)2-3-14(13)19/h2-4,7-9H,5-6H2,1H3,(H,22,24)
• InChIKey: CLUIGPNSGGFADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.394612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3260221
• LogD (pH = 7.4): 2.3260562
• Log P: 2.3260605
• 摩尔折射率: 95.0446 cm^3
• 极化性: 30.811255 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.29
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3