1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 685136
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nccnc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCc1cnccn1
• InChI: InChI=1S/C20H21N5O2/c1-27-16-4-2-3-14(11-16)20-17-13-25(10-7-18(17)23-24-20)19(26)6-5-15-12-21-8-9-22-15/h2-4,8-9,11-12H,5-7,10,13H2,1H3,(H,23,24)
• InChIKey: PITJIGFVWJDANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 3-(3-methoxyphenyl)-5-(3-pyrazin-2-ylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.0227585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76970655
• LogD (pH = 7.4): 0.7697919
• Log P: 0.7697931
• 摩尔折射率: 101.6695 cm^3
• 极化性: 39.924118 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.4
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5