N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 596803
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCOCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C18H19ClN4O2/c1-12-9-17-21-16(10-13(2)23(17)22-12)18(24)20-7-8-25-11-14-3-5-15(19)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)
• InChIKey: QNBFOOMHWLZCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.147935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7254229
• LogD (pH = 7.4): 2.7256107
• Log P: 2.725613
• 摩尔折射率: 107.5788 cm^3
• 极化性: 36.45631 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.4
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6