N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 463609
• 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)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-14-17(11-22-19-8-9-23-26(14)19)20(27)24-16-6-4-10-25(13-16)12-15-5-2-3-7-18(15)21/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,24,27)
• InChIKey: SHIWRENZHPOPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.805512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76192
• LogD (pH = 7.4): 2.130638
• Log P: 2.2782345
• 摩尔折射率: 112.9577 cm^3
• 极化性: 38.09898 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4