N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 649717
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1c(ccc(c1)Cl)OC)C)C(C)C)ncn2
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)C)Cl
• InChI: InChI=1S/C18H20ClN5O2/c1-11(2)15-8-14(22-18-20-10-21-24(15)18)17(25)23(3)9-12-7-13(19)5-6-16(12)26-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: JQWHFVRCDNPPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-7-isopropyl-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1542978
• LogD (pH = 7.4): 3.1542983
• Log P: 3.1542983
• 摩尔折射率: 112.1306 cm^3
• 极化性: 37.508255 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5