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

• ChemBase编号: 664890
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12nc(C3(Cn4nc(cc4C)C)CC3)[nH]c1CCCNC2=O
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H21N5O/c1-10-8-11(2)21(20-10)9-16(5-6-16)15-18-12-4-3-7-17-14(22)13(12)19-15/h8H,3-7,9H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: JFZDYWCWSDKQJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.507343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.98469937
• LogD (pH = 7.4): 0.9891546
• Log P: 0.9922118
• 摩尔折射率: 95.1149 cm^3
• 极化性: 31.20776 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.0
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3