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

• ChemBase编号: 491881
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: c1(c2n(C(c3c(nn(c3)C)C)C)ccn2)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: Cn1nc(c(c1)C(n1ccnc1c1nn(c2c1c(Cl)ccc2)C)C)C
• InChI: InChI=1S/C18H19ClN6/c1-11-13(10-23(3)21-11)12(2)25-9-8-20-18(25)17-16-14(19)6-5-7-15(16)24(4)22-17/h5-10,12H,1-4H3
• InChIKey: VZAAOJTVBKDGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]imidazol-2-yl}-1-methylindazole
• 别名: 4-chloro-3-{1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-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): 3.1647778
• LogD (pH = 7.4): 3.2390826
• Log P: 3.2401335
• 摩尔折射率: 131.2013 cm^3
• 极化性: 38.90011 Å^3
• 极化表面积: 53.46 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: 2.14
• LOG S: -3.62
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 3