4-chloro-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indazole

• ChemBase编号: 378627
• 分子式: C18H22ClN5
• 平均质量: 343.85378
• 单一同位素质量: 343.15637341
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nn(c3c2c(Cl)ccc3)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H22ClN5/c1-12-9-13(2)24(20-12)14-7-8-23(10-14)11-16-18-15(19)5-4-6-17(18)22(3)21-16/h4-6,9,14H,7-8,10-11H2,1-3H3
• InChIKey: WYOYBWFIVLAMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-methylindazole
• 别名: 4-chloro-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-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): 0.8472345
• LogD (pH = 7.4): 2.341015
• Log P: 2.5556114
• 摩尔折射率: 119.4146 cm^3
• 极化性: 38.127323 Å^3
• 极化表面积: 38.88 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: 3.08
• LOG S: -3.33
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3