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

• ChemBase编号: 611298
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12nc(C3(CC3)Cn3nccc3)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-28-17-6-3-2-5-15(17)14-11-16-18(19(27)22-12-14)25-20(24-16)21(7-8-21)13-26-10-4-9-23-26/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,22,27)(H,24,25)
• InChIKey: COCNWWZTPRMDLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.034206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9837734
• LogD (pH = 7.4): 2.0012631
• Log P: 2.0023859
• 摩尔折射率: 116.4035 cm^3
• 极化性: 39.707684 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.03
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5