4-({3-[(4-chlorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-5-methyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 688683
• 分子式: C21H24ClN5
• 平均质量: 381.90176
• 单一同位素质量: 381.17202347
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n(nc1)CC=C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCc2c(C1)c(n[nH]2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClN5/c1-3-9-27-15(2)17(12-23-27)13-26-10-8-20-19(14-26)21(25-24-20)11-16-4-6-18(22)7-5-16/h3-7,12H,1,8-11,13-14H2,2H3,(H,24,25)
• InChIKey: NWFANTPPYAGEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(4-chlorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-5-methyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-({3-[(4-chlorophenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-5-methyl-1-(prop-2-en-1-yl)pyrazole
• 别名: 5-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-chlorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.578638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6040118
• LogD (pH = 7.4): 3.244864
• Log P: 3.6029136
• 摩尔折射率: 123.5322 cm^3
• 极化性: 41.87385 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.01
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6