N,7-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 580716
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1C)ncc2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-13-16(10-20-17-8-9-21-24(13)17)19(25)23(2)11-15-12-26-18(22-15)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
• InChIKey: KCKHXGQZRANQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N,7-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N,7-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6398883
• LogD (pH = 7.4): 2.6400325
• Log P: 2.6400344
• 摩尔折射率: 122.1955 cm^3
• 极化性: 38.3153 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 2.48
• LOG S: -3.97
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4