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

• ChemBase编号: 514999
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c([nH]c(n1)CCn1c(C3CC3)ccn1)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCn1nccc1C1CC1
• InChI: InChI=1S/C22H25N5O2/c1-29-19-5-3-2-4-16(19)15-12-17-21(22(28)23-13-15)26-20(25-17)9-11-27-18(8-10-24-27)14-6-7-14/h2-5,8,10,14-15H,6-7,9,11-13H2,1H3,(H,23,28)(H,25,26)
• InChIKey: CWYLJRGQMFTCMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.331726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9561946
• LogD (pH = 7.4): 1.9895473
• Log P: 1.9904418
• 摩尔折射率: 121.4733 cm^3
• 极化性: 41.46749 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.37
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6