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

• ChemBase编号: 771082
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12nc(c3[nH]nc(c3)C)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H19N5O2/c1-10-6-15(23-22-10)17-20-14-8-12(9-19-18(24)16(14)21-17)11-4-3-5-13(7-11)25-2/h3-7,12H,8-9H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: CBIZNNJYHUWETH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.897059
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2830527
• LogD (pH = 7.4): 1.272981
• Log P: 1.2849244
• 摩尔折射率: 104.8458 cm^3
• 极化性: 35.65477 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.1
• LOG S: -4.16
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3