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

• ChemBase编号: 666763
• 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)CCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCn1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H17ClN6/c1-12-6-8-24(20-12)11-10-23-9-7-19-17(23)16-15-13(18)4-3-5-14(15)22(2)21-16/h3-9H,10-11H2,1-2H3
• InChIKey: YWMNSPIIQTYDGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8171525
• LogD (pH = 7.4): 2.8996267
• Log P: 2.9008062
• 摩尔折射率: 126.2589 cm^3
• 极化性: 37.059643 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.67
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4