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

• ChemBase编号: 437641
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)nc(nn1c1ccc(cc1)Cl)C1CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)c1nc(nn1c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C18H19ClN6/c1-24-9-8-15-14(10-24)16(22-21-15)18-20-17(11-2-3-11)23-25(18)13-6-4-12(19)5-7-13/h4-7,11H,2-3,8-10H2,1H3,(H,21,22)
• InChIKey: YBPXEEXAGOCIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-cyclopropyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chlorophenyl)-3-cyclopropyl-5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-triazole
• 别名: 3-[1-(4-chlorophenyl)-3-cyclopropyl-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: 12.089982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35432428
• LogD (pH = 7.4): 2.0736737
• Log P: 3.4999647
• 摩尔折射率: 110.6794 cm^3
• 极化性: 38.26296 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.65
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3