3-chloro-N-[3-(cyclohexyloxy)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 470353
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c12n(nc(c1Cl)C(=O)NCCCOC1CCCCC1)cc(cn2)C
• Canonical SMILES: O=C(c1nn2c(c1Cl)ncc(c2)C)NCCCOC1CCCCC1
• InChI: InChI=1S/C17H23ClN4O2/c1-12-10-20-16-14(18)15(21-22(16)11-12)17(23)19-8-5-9-24-13-6-3-2-4-7-13/h10-11,13H,2-9H2,1H3,(H,19,23)
• InChIKey: JKLNCLWCCGWREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.191498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0428593
• LogD (pH = 7.4): 3.042798
• Log P: 3.04286
• 摩尔折射率: 104.1458 cm^3
• 极化性: 35.51613 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: 1.52
• LOG S: -3.06
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6