4-chloro-3-{[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 511229
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nn(cc1Cl)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1nn(cc1Cl)C
• InChI: InChI=1S/C19H22ClN5/c1-3-13-4-6-14(7-5-13)19-15-10-25(9-8-17(15)21-22-19)12-18-16(20)11-24(2)23-18/h4-7,11H,3,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: BMPYTUYTCDCPFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.288386
• LogD (pH = 7.4): 3.6389499
• Log P: 3.7789302
• 摩尔折射率: 113.7906 cm^3
• 极化性: 39.831036 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.26
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4