3-chloro-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-methyl-N-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 542767
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1nn2c(c1Cl)ncc(c2)C)C(C)C
• InChI: InChI=1S/C16H19ClN6O2/c1-5-11-19-20-12(25-11)8-22(9(2)3)16(24)14-13(17)15-18-6-10(4)7-23(15)21-14/h6-7,9H,5,8H2,1-4H3
• InChIKey: QGRYGUKOUQGURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-methyl-N-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8303442
• LogD (pH = 7.4): 1.8303443
• Log P: 1.8303443
• 摩尔折射率: 105.2196 cm^3
• 极化性: 34.730675 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.57
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5