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

• ChemBase编号: 748431
• 分子式: C17H17ClN6
• 平均质量: 340.81008
• 单一同位素质量: 340.12032225
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(ccn1)CCCn1cncc1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1CCCn1cncc1
• InChI: InChI=1S/C17H17ClN6/c1-22-14-5-2-4-13(18)15(14)16(21-22)17-20-7-11-24(17)9-3-8-23-10-6-19-12-23/h2,4-7,10-12H,3,8-9H2,1H3
• InChIKey: MIRBSNKVQVMHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8893684
• LogD (pH = 7.4): 2.4368901
• Log P: 2.5067418
• 摩尔折射率: 115.4809 cm^3
• 极化性: 37.146408 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5