2-(3-tert-butyl-1H-pyrazol-5-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 615276
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12nc(c3cc(n[nH]3)C(C)(C)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-21(2,3)17-10-15(25-26-17)19-23-14-9-12(11-22-20(27)18(14)24-19)13-7-5-6-8-16(13)28-4/h5-8,10,12H,9,11H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: NZIHDIXLXMBTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-tert-butyl-1H-pyrazol-5-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-tert-butyl-2H-pyrazol-3-yl)-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-tert-butyl-1H-pyrazol-5-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.891602
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0828338
• LogD (pH = 7.4): 3.0723658
• Log P: 3.0844607
• 摩尔折射率: 118.5482 cm^3
• 极化性: 41.172207 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 3.03
• LOG S: -5.63
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 4