2-methoxy-N,N-bis(propan-2-yl)-6-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzamide

• ChemBase编号: 623911
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(c1c(c2cc3c(nn[nH]3)nc2)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C19H23N5O2/c1-11(2)24(12(3)4)19(25)17-14(7-6-8-16(17)26-5)13-9-15-18(20-10-13)22-23-21-15/h6-12H,1-5H3,(H,20,21,22,23)
• InChIKey: CEGIUJMHNFZQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-bis(propan-2-yl)-6-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzamide
• IUPAC传统名: N,N-diisopropyl-2-methoxy-6-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzamide
• 别名: N,N-diisopropyl-2-methoxy-6-(1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)benzamide

理论计算性质

JChem

• Acid pKa: 7.1660604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7338853
• LogD (pH = 7.4): 2.327187
• Log P: 2.7429268
• 摩尔折射率: 102.28 cm^3
• 极化性: 39.572327 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5