N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 440140
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C27H27N5O2/c33-27(25-17-30-32-15-7-14-29-26(25)32)31(19-23-11-4-5-13-28-23)18-22-10-6-12-24(16-22)34-20-21-8-2-1-3-9-21/h1-2,4-7,10-17,21H,3,8-9,18-20H2
• InChIKey: JHDFKMVFQYAQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)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): 3.840738
• LogD (pH = 7.4): 3.8581738
• Log P: 3.858401
• 摩尔折射率: 142.5163 cm^3
• 极化性: 49.79284 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -6.11
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8