4-(5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 539933
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(C2N(Cc3n(ccn3)CCOC)CCc3c2nc[nH]3)c(n(nc1)C)C
• Canonical SMILES: COCCn1ccnc1CN1CCc2c(C1c1cnn(c1C)C)nc[nH]2
• InChI: InChI=1S/C18H25N7O/c1-13-14(10-22-23(13)2)18-17-15(20-12-21-17)4-6-25(18)11-16-19-5-7-24(16)8-9-26-3/h5,7,10,12,18H,4,6,8-9,11H2,1-3H3,(H,20,21)
• InChIKey: RRWBCBHYEJUOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-(5-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1,5-dimethylpyrazole
• 别名: 4-(1,5-dimethyl-1H-pyrazol-4-yl)-5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.65
• 极化表面积: 76.79 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2585148
• LogD (pH = 7.4): -0.032584645
• Log P: 0.028553504
• 摩尔折射率: 111.5764 cm^3
• 极化性: 37.70348 Å^3
• 极化表面积: 76.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.937543
• 质子受体: 5