N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 404537
• 分子式: C23H20ClN5O2
• 平均质量: 433.8902
• 单一同位素质量: 433.13055259
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1cnn2c1nccc2)Cc1cccnc1
• InChI: InChI=1S/C23H20ClN5O2/c1-17(24)16-31-20-7-5-18(6-8-20)14-28(15-19-4-2-9-25-12-19)23(30)21-13-27-29-11-3-10-26-22(21)29/h2-13H,1,14-16H2
• InChIKey: COQNIKHZOOTOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-(3-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): 2.9203258
• LogD (pH = 7.4): 2.9915712
• Log P: 2.9925804
• 摩尔折射率: 130.0558 cm^3
• 极化性: 44.99607 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: 2.72
• LOG S: -4.88
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8