N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 647074
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2n(nc1)cccn2)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C20H23N5O2/c1-27-17-7-2-5-15(11-17)13-24-9-3-6-16(14-24)23-20(26)18-12-22-25-10-4-8-21-19(18)25/h2,4-5,7-8,10-12,16H,3,6,9,13-14H2,1H3,(H,23,26)
• InChIKey: WASPFZPKXOJOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.88389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2847559
• LogD (pH = 7.4): 1.3809748
• Log P: 1.7782999
• 摩尔折射率: 114.0548 cm^3
• 极化性: 39.189228 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5