3-chloro-N,6-dimethyl-N-[3-(3-methylphenoxy)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 548547
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(CCCOc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)OCCCN(C(=O)c1nn2c(c1Cl)ncc(c2)C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-13-6-4-7-15(10-13)26-9-5-8-23(3)19(25)17-16(20)18-21-11-14(2)12-24(18)22-17/h4,6-7,10-12H,5,8-9H2,1-3H3
• InChIKey: BJBJOGDBMWWJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N,6-dimethyl-N-[3-(3-methylphenoxy)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N,6-dimethyl-N-[3-(3-methylphenoxy)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N,6-dimethyl-N-[3-(3-methylphenoxy)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6717122
• LogD (pH = 7.4): 3.6717122
• Log P: 3.6717122
• 摩尔折射率: 112.5782 cm^3
• 极化性: 38.352757 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.01
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6