3-ethyl-5-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 517871
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12c(n[nH]c1CCN(C2)Cc1[nH]nc(c1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-2-16-12-17(24-23-16)13-27-11-10-21-20(14-27)22(26-25-21)19-9-5-7-15-6-3-4-8-18(15)19/h3-9,12H,2,10-11,13-14H2,1H3,(H,23,24)(H,25,26)
• InChIKey: YWPSGRZMWPIRIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.046245
• LogD (pH = 7.4): 3.5390315
• Log P: 3.7531314
• 摩尔折射率: 110.1959 cm^3
• 极化性: 43.791466 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.83
• LOG S: -4.07
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4