2-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 844679
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-24-16-7-4-5-14(11-16)19-17-13-23(10-8-18(17)21-22-19)12-15-6-2-3-9-20-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,21,22)
• InChIKey: OBHYHEYEZQALRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7169539
• LogD (pH = 7.4): 2.2039878
• Log P: 2.4136918
• 摩尔折射率: 94.7465 cm^3
• 极化性: 37.408607 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.53
• LOG S: -3.27
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3