4-chloro-1-methyl-3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 754205
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H19ClN4O/c1-11-9-13(20-23-11)15-7-4-8-22(15)10-14-17-12(18)5-3-6-16(17)21(2)19-14/h3,5-6,9,15H,4,7-8,10H2,1-2H3
• InChIKey: NQGHBEOVGDFSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3673022
• LogD (pH = 7.4): 3.0151725
• Log P: 3.0347025
• 摩尔折射率: 102.0828 cm^3
• 极化性: 35.617466 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: 2.25
• LOG S: -2.53
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3