3-chloro-6-[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridazine

• ChemBase编号: 425739
• 分子式: C18H18ClN5
• 平均质量: 339.82202
• 单一同位素质量: 339.12507328
• SMILES: c12c(n[nH]c1CCN(C2)c1nnc(cc1)Cl)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)c1ccc(nn1)Cl
• InChI: InChI=1S/C18H18ClN5/c1-2-12-3-5-13(6-4-12)18-14-11-24(10-9-15(14)20-23-18)17-8-7-16(19)21-22-17/h3-8H,2,9-11H2,1H3,(H,20,23)
• InChIKey: XSPWETHIXYGCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridazine
• IUPAC传统名: 3-chloro-6-[3-(4-ethylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridazine
• 别名: 5-(6-chloro-3-pyridazinyl)-3-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.417258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.053006
• LogD (pH = 7.4): 4.053432
• Log P: 4.0534377
• 摩尔折射率: 100.3765 cm^3
• 极化性: 37.28282 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.17
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3