N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 515518
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(C1CC1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CN(C(=O)c1cnn2c1nccc2)C1CC1)C
• InChI: InChI=1S/C21H24N4O2/c1-15(2)14-27-18-6-3-5-16(11-18)13-24(17-7-8-17)21(26)19-12-23-25-10-4-9-22-20(19)25/h3-6,9-12,15,17H,7-8,13-14H2,1-2H3
• InChIKey: OCKGJHBSLHPOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclopropyl-N-(3-isobutoxybenzyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.227631
• LogD (pH = 7.4): 3.2276347
• Log P: 3.2276347
• 摩尔折射率: 114.6766 cm^3
• 极化性: 39.500572 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.7
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6