1-(4-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1-carboxamide

• ChemBase编号: 377931
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12n(ncc1CNC(=O)C1(c3ccc(cc3)OC)CCCC1)cccn2
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H22N4O2/c1-26-17-7-5-16(6-8-17)20(9-2-3-10-20)19(25)22-13-15-14-23-24-12-4-11-21-18(15)24/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H,22,25)
• InChIKey: DUWPNOXTBDDIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.910336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7986495
• LogD (pH = 7.4): 2.798668
• Log P: 2.7986681
• 摩尔折射率: 109.3512 cm^3
• 极化性: 37.863247 Å^3
• 极化表面积: 68.52 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: 1.88
• LOG S: -3.36
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5