5-cyclopropyl-4-({4-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrazole

• ChemBase编号: 769902
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(c2c([nH]cn2)CC1)CC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C16H23N5/c1-3-14-15-13(17-10-18-15)6-7-21(14)9-12-8-19-20(2)16(12)11-4-5-11/h8,10-11,14H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: RUGHQWWZCYEJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-4-({4-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrazole
• IUPAC传统名: 5-cyclopropyl-4-({4-ethyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methylpyrazole
• 别名: 5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-ethyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.000453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09426933
• LogD (pH = 7.4): 1.3088397
• Log P: 1.4757831
• 摩尔折射率: 95.2078 cm^3
• 极化性: 31.782246 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.25
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4