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

• ChemBase编号: 738530
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC(c1n(ccn1)C)C1CC1)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C16H17ClN6O/c1-9-7-19-14-11(17)13(21-23(14)8-9)16(24)20-12(10-3-4-10)15-18-5-6-22(15)2/h5-8,10,12H,3-4H2,1-2H3,(H,20,24)
• InChIKey: VSHXRVVEBDKQFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.236984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.619534
• LogD (pH = 7.4): 2.1110666
• Log P: 2.1259844
• 摩尔折射率: 100.7011 cm^3
• 极化性: 33.806786 Å^3
• 极化表面积: 77.11 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: -0.26
• LOG S: -2.8
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4