N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 541901
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1cnn2c1nccc2)C1CCCC1
• InChI: InChI=1S/C23H28N4O3/c1-16(2)30-21-13-17(9-10-20(21)29-3)15-26(18-7-4-5-8-18)23(28)19-14-25-27-12-6-11-24-22(19)27/h6,9-14,16,18H,4-5,7-8,15H2,1-3H3
• InChIKey: YRTAJXOKTXMUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.488177
• LogD (pH = 7.4): 3.4881804
• Log P: 3.4881804
• 摩尔折射率: 125.765 cm^3
• 极化性: 43.86685 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.52
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5