4-chloro-3-[1-(1,4-dioxan-2-ylmethyl)-1H-imidazol-2-yl]-1-methyl-1H-indazole

• ChemBase编号: 779548
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(CC2OCCOC2)ccn1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1CC1COCCO1
• InChI: InChI=1S/C16H17ClN4O2/c1-20-13-4-2-3-12(17)14(13)15(19-20)16-18-5-6-21(16)9-11-10-22-7-8-23-11/h2-6,11H,7-10H2,1H3
• InChIKey: WNVUFDDKPFFSMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2527823
• LogD (pH = 7.4): 2.3329997
• Log P: 2.3341463
• 摩尔折射率: 108.4632 cm^3
• 极化性: 35.160366 Å^3
• 极化表面积: 54.1 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: 0
• Log P: 1.31
• LOG S: -2.75
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 3