2-methoxy-3-[3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine

• ChemBase编号: 428967
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12CN(c3c(nccn3)OC)CCc1[nH]nc2CCc1ccccc1
• Canonical SMILES: COc1nccnc1N1CCc2c(C1)c(n[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-25-19-18(20-10-11-21-19)24-12-9-17-15(13-24)16(22-23-17)8-7-14-5-3-2-4-6-14/h2-6,10-11H,7-9,12-13H2,1H3,(H,22,23)
• InChIKey: YVCLZICKKDQNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine
• IUPAC传统名: 2-methoxy-3-[3-(2-phenylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine
• 别名: 5-(3-methoxy-2-pyrazinyl)-3-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.770026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8457658
• LogD (pH = 7.4): 2.847293
• Log P: 2.8473125
• 摩尔折射率: 98.7749 cm^3
• 极化性: 36.434574 Å^3
• 极化表面积: 66.93 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: 3.68
• LOG S: -4.79
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5