1-ethyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 592113
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C14H21N5/c1-4-19-11(3)12(10(2)17-19)7-18-6-5-13-14(8-18)16-9-15-13/h9H,4-8H2,1-3H3,(H,15,16)
• InChIKey: AFJMSDKOQHOYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3,5-dimethylpyrazole
• 别名: 5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3972216
• LogD (pH = 7.4): 0.18018109
• Log P: 0.44890523
• 摩尔折射率: 88.3366 cm^3
• 极化性: 28.748875 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.53
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3