1-(2-hydroxyethyl)-4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-6-ol

• ChemBase编号: 480551
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C14H21N5O3/c1-16-2-5-19-13(16)12(8-15-19)14(22)18-4-3-17(6-7-20)9-11(21)10-18/h2,5,8,11,20-21H,3-4,6-7,9-10H2,1H3
• InChIKey: QQTUUSALMLVXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-hydroxyethyl)-4-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-6-ol
• 别名: 1-(2-hydroxyethyl)-4-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.463091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8523188
• LogD (pH = 7.4): -1.327691
• Log P: -1.0899832
• 摩尔折射率: 91.828 cm^3
• 极化性: 30.596182 Å^3
• 极化表面积: 86.24 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: 5
• 质子供体: 2
• Log P: -1.97
• LOG S: -1.06
• 极化表面积: 86.24 Å^2
• 可自由旋转的化学键: 3