N-[(5-chloro-2-methoxyphenyl)methyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 857358
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(Cc1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C18H19ClN4O3/c1-22(11-13-7-14(19)3-4-16(13)26-2)18(25)15-9-21-23-10-12(5-6-24)8-20-17(15)23/h3-4,7-10,24H,5-6,11H2,1-2H3
• InChIKey: IZRIFZNNBAONPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6431197
• LogD (pH = 7.4): 1.6431229
• Log P: 1.643123
• 摩尔折射率: 110.0969 cm^3
• 极化性: 37.170082 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.63
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6