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

• ChemBase编号: 626406
• 分子式: C16H14ClN5S
• 平均质量: 343.83386
• 单一同位素质量: 343.06584415
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(Cc2nc(sc2)C)ccn1
• Canonical SMILES: Cc1scc(n1)Cn1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H14ClN5S/c1-10-19-11(9-23-10)8-22-7-6-18-16(22)15-14-12(17)4-3-5-13(14)21(2)20-15/h3-7,9H,8H2,1-2H3
• InChIKey: GDVTUNCKIGKUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl}indazole
• 别名: 4-chloro-1-methyl-3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 3.0498114
• LogD (pH = 7.4): 3.126569
• Log P: 3.1276577
• 摩尔折射率: 112.4145 cm^3
• 极化性: 36.257374 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: 2.27
• LOG S: -3.65
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3