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

• ChemBase编号: 819739
• 分子式: C16H14ClN5S
• 平均质量: 343.83386
• 单一同位素质量: 343.06584415
• SMILES: c1(c2n(C(c3nccs3)C)ccn2)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1C(c1nccs1)C
• InChI: InChI=1S/C16H14ClN5S/c1-10(16-19-7-9-23-16)22-8-6-18-15(22)14-13-11(17)4-3-5-12(13)21(2)20-14/h3-10H,1-2H3
• InChIKey: RDSKMSWFBRBCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{1-[1-(1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{1-[1-(1,3-thiazol-2-yl)ethyl]imidazol-2-yl}indazole
• 别名: 4-chloro-1-methyl-3-{1-[1-(1,3-thiazol-2-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): 3.4920104
• LogD (pH = 7.4): 3.5640368
• Log P: 3.5650516
• 摩尔折射率: 112.3169 cm^3
• 极化性: 36.342506 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.25
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3