4-chloro-3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indazole

• ChemBase编号: 845395
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C18H21ClN4O/c1-11-17(12(2)24-21-11)16-8-5-9-23(16)10-14-18-13(19)6-4-7-15(18)22(3)20-14/h4,6-7,16H,5,8-10H2,1-3H3
• InChIKey: LOSARWKUEQHMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methylindazole
• 别名: 4-chloro-3-{[2-(3,5-dimethylisoxazol-4-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): 1.3176036
• LogD (pH = 7.4): 2.7527494
• Log P: 2.9324117
• 摩尔折射率: 107.1214 cm^3
• 极化性: 37.37804 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.02
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3