1-methyl-3-(4-phenoxyphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 524384
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C23H23N5O/c1-27-14-19(16-28-12-11-22-18(15-28)13-24-25-22)23(26-27)17-7-9-21(10-8-17)29-20-5-3-2-4-6-20/h2-10,13-14H,11-12,15-16H2,1H3,(H,24,25)
• InChIKey: VCVWJIXONWKDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(4-phenoxyphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-3-(4-phenoxyphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• 别名: 5-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9161566
• LogD (pH = 7.4): 3.5802426
• Log P: 3.9742346
• 摩尔折射率: 125.5409 cm^3
• 极化性: 44.683113 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.69
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5