N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 620754
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C22H24N4O2/c27-22(20-13-24-26-12-2-11-23-21(20)26)25(18-7-8-18)14-16-5-9-19(10-6-16)28-15-17-3-1-4-17/h2,5-6,9-13,17-18H,1,3-4,7-8,14-15H2
• InChIKey: DUTJAEOTOXBIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropylpyrazolo[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): 3.208474
• LogD (pH = 7.4): 3.2084773
• Log P: 3.2084773
• 摩尔折射率: 117.4754 cm^3
• 极化性: 40.61453 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: 3.58
• LOG S: -5.0
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7