N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 569901
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H22FN5O/c1-14-17(12-22-19-8-9-24-26(14)19)20(27)23-13-18(25-10-2-3-11-25)15-4-6-16(21)7-5-15/h4-9,12,18H,2-3,10-11,13H2,1H3,(H,23,27)
• InChIKey: PLQLIVFIZCQETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.689786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23560509
• LogD (pH = 7.4): 1.8936003
• Log P: 2.2782345
• 摩尔折射率: 112.9577 cm^3
• 极化性: 38.098495 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5