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

• ChemBase编号: 542077
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(Cc2n(ccn2)C(C)C)ccn1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1Cc1nccn1C(C)C
• InChI: InChI=1S/C18H19ClN6/c1-12(2)25-10-8-20-15(25)11-24-9-7-21-18(24)17-16-13(19)5-4-6-14(16)23(3)22-17/h4-10,12H,11H2,1-3H3
• InChIKey: OABMZPYTJIUDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-imidazol-2-yl)-1H-indazole
• IUPAC传统名: 4-chloro-3-{1-[(1-isopropylimidazol-2-yl)methyl]imidazol-2-yl}-1-methylindazole
• 别名: 4-chloro-3-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-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): 2.313711
• LogD (pH = 7.4): 3.1516047
• Log P: 3.2160835
• 摩尔折射率: 119.6335 cm^3
• 极化性: 38.988472 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: 2.28
• LOG S: -3.73
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4