1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 400741
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H22N6O/c1-14-12-19-5-4-16(14)22-6-3-7-23(10-9-22)18(25)15-13-20-24-11-8-21(2)17(15)24/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3
• InChIKey: IQJUJIATWNZMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-methyl-7-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}-1H-imidazo[1,2-b]pyrazole

理论计算性质

Provided by Chembridge

• LOG S: -2.51
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.0

JChem

• 摩尔折射率: 107.8214 cm^3
• 极化性: 35.675438 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49281672
• LogD (pH = 7.4): 0.5530155
• Log P: 1.4772826