3-chloro-N-[1-(cyclohex-1-en-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 652782
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC(C1=CCCCC1)C)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C16H19ClN4O/c1-10-8-18-15-13(17)14(20-21(15)9-10)16(22)19-11(2)12-6-4-3-5-7-12/h6,8-9,11H,3-5,7H2,1-2H3,(H,19,22)
• InChIKey: GBENBPBSXJACBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[1-(cyclohex-1-en-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[1-(cyclohex-1-en-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-(1-cyclohex-1-en-1-ylethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.323904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4338372
• LogD (pH = 7.4): 3.433792
• Log P: 3.433838
• 摩尔折射率: 98.1595 cm^3
• 极化性: 32.712772 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 2.06
• LOG S: -3.28
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3