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

• ChemBase编号: 365064
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c([nH]c(n1)Cn1nc(c(c1C)C)C)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-13(2)25-26(14(12)3)11-19-23-18-9-16(10-22-21(27)20(18)24-19)15-6-5-7-17(8-15)28-4/h5-8,16H,9-11H2,1-4H3,(H,22,27)(H,23,24)
• InChIKey: CEIQMTNOUCJBIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.27456 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.800251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.962143
• LogD (pH = 7.4): 1.9727824
• Log P: 1.9744513
• 摩尔折射率: 119.2132 cm^3

Provided by Chembridge

• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.54