1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-propyl-2,5-dihydro-1H-pyrrole

• ChemBase编号: 371116
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C15H17ClN4O/c1-3-5-11-6-4-7-19(11)15(21)13-12(16)14-17-8-10(2)9-20(14)18-13/h4,6,8-9,11H,3,5,7H2,1-2H3
• InChIKey: NRGYWMCVEUDKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-propyl-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-propyl-2,5-dihydropyrrole
• 别名: 3-chloro-6-methyl-2-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.193638
• LogD (pH = 7.4): 3.1936383
• Log P: 3.1936383
• 摩尔折射率: 94.0128 cm^3
• 极化性: 30.878633 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.75
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3