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

• ChemBase编号: 507046
• 分子式: C14H15ClN6OS
• 平均质量: 350.8265
• 单一同位素质量: 350.07165781
• SMILES: c12n(nc(c1Cl)C(=O)NCc1c(nns1)C(C)C)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H15ClN6OS/c1-7(2)11-9(23-20-18-11)5-17-14(22)12-10(15)13-16-4-8(3)6-21(13)19-12/h4,6-7H,5H2,1-3H3,(H,17,22)
• InChIKey: VHAPMCXBFLNFQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.940452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0511456
• LogD (pH = 7.4): 3.051037
• Log P: 3.051148
• 摩尔折射率: 99.7103 cm^3
• 极化性: 32.882034 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.81
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4