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

• ChemBase编号: 435292
• 分子式: C15H14ClN7
• 平均质量: 327.77156
• 单一同位素质量: 327.09992116
• SMILES: c1(c2nnn(c2)CCc2nc[nH]c2)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nnn(c1)CCc1c[nH]cn1
• InChI: InChI=1S/C15H14ClN7/c1-22-13-4-2-3-11(16)14(13)15(20-22)12-8-23(21-19-12)6-5-10-7-17-9-18-10/h2-4,7-9H,5-6H2,1H3,(H,17,18)
• InChIKey: XGKXCCUAXLDKCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5708908
• LogD (pH = 7.4): 2.344654
• Log P: 2.4144263
• 摩尔折射率: 109.4911 cm^3
• 极化性: 35.114094 Å^3
• 极化表面积: 77.21 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: 1.64
• LOG S: -2.99
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4