4-chloro-1-methyl-3-{1-[1-(pyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-1H-indazole

• ChemBase编号: 686075
• 分子式: C18H17ClN6
• 平均质量: 352.82078
• 单一同位素质量: 352.12032225
• SMILES: c1(c2nnn(c2)C(c2ncccc2)CC)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: CCC(n1nnc(c1)c1nn(c2c1c(Cl)ccc2)C)c1ccccn1
• InChI: InChI=1S/C18H17ClN6/c1-3-15(13-8-4-5-10-20-13)25-11-14(21-23-25)18-17-12(19)7-6-9-16(17)24(2)22-18/h4-11,15H,3H2,1-2H3
• InChIKey: MULGSBXUSYAVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{1-[1-(pyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{1-[1-(pyridin-2-yl)propyl]-1,2,3-triazol-4-yl}indazole
• 别名: 4-chloro-1-methyl-3-[1-(1-pyridin-2-ylpropyl)-1H-1,2,3-triazol-4-yl]-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.136764
• LogD (pH = 7.4): 4.169069
• Log P: 4.169498
• 摩尔折射率: 118.6979 cm^3
• 极化性: 39.329365 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.99
• LOG S: -3.03
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4