3-chloro-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 359373
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12n(nc(c1Cl)C(=O)NCc1c(cc3c(c1)CCC3)OC)cc(cn2)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C19H19ClN4O2/c1-11-8-21-18-16(20)17(23-24(18)10-11)19(25)22-9-14-6-12-4-3-5-13(12)7-15(14)26-2/h6-8,10H,3-5,9H2,1-2H3,(H,22,25)
• InChIKey: MZGHYKGUBMMGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.1331005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8050919
• LogD (pH = 7.4): 3.8050215
• Log P: 3.8050928
• 摩尔折射率: 111.1797 cm^3
• 极化性: 37.551907 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4