3-cyclopentyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 345739
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)nc(nn1Cc1cc(ccc1)C)C1CCCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)c1nc(nn1Cc1cccc(c1)C)C1CCCC1
• InChI: InChI=1S/C22H28N6/c1-15-6-5-7-16(12-15)13-28-22(23-21(26-28)17-8-3-4-9-17)20-18-14-27(2)11-10-19(18)24-25-20/h5-7,12,17H,3-4,8-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: YAOQCSIMFJBXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1-[(3-methylphenyl)methyl]-1,2,4-triazole
• 别名: 3-[3-cyclopentyl-1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.33583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2172016
• LogD (pH = 7.4): 2.9415152
• Log P: 4.350327
• 摩尔折射率: 135.2721 cm^3
• 极化性: 42.951412 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.77
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4