{1-ethyl-5-[4-(1H-pyrazol-3-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 842730
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n(nc1CO)CC)CCN(C2)C(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)c1n[nH]cc1)CC
• InChI: InChI=1S/C19H21N5O2/c1-2-24-18-8-10-23(11-15(18)17(12-25)22-24)19(26)14-5-3-13(4-6-14)16-7-9-20-21-16/h3-7,9,25H,2,8,10-12H2,1H3,(H,20,21)
• InChIKey: TYLXGHNOYLAAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[4-(1H-pyrazol-3-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-ethyl-5-[4-(1H-pyrazol-3-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {1-ethyl-5-[4-(1H-pyrazol-3-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.907587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1627895
• LogD (pH = 7.4): 1.1629472
• Log P: 1.1629493
• 摩尔折射率: 111.2372 cm^3
• 极化性: 38.165543 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.81
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4