2-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-(2-methoxyethyl)-1H-imidazole

• ChemBase编号: 411073
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)CCOC)C1CC1
• Canonical SMILES: COCCn1ccnc1CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C16H23N5O/c1-22-9-8-21-7-5-17-15(21)11-20-6-4-14-13(10-20)16(19-18-14)12-2-3-12/h5,7,12H,2-4,6,8-11H2,1H3,(H,18,19)
• InChIKey: DSSQKIPJQBJDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-(2-methoxyethyl)-1H-imidazole
• IUPAC传统名: 2-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-(2-methoxyethyl)imidazole
• 别名: 3-cyclopropyl-5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67247003
• LogD (pH = 7.4): 0.60615695
• Log P: 0.7170512
• 摩尔折射率: 86.4109 cm^3
• 极化性: 32.480663 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 1.17
• LOG S: -1.39
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6