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

• ChemBase编号: 737208
• 分子式: C16H17ClN4S
• 平均质量: 332.85098
• 单一同位素质量: 332.08624524
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2nccs2)CCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCC1c1nccs1)nn2C
• InChI: InChI=1S/C16H17ClN4S/c1-20-13-5-2-4-11(17)15(13)12(19-20)10-21-8-3-6-14(21)16-18-7-9-22-16/h2,4-5,7,9,14H,3,6,8,10H2,1H3
• InChIKey: UMLJACAVDMJOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[2-(1,3-thiazol-2-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): 2.4678729
• LogD (pH = 7.4): 3.1023362
• Log P: 3.1210833
• 摩尔折射率: 100.5487 cm^3
• 极化性: 35.647827 Å^3
• 极化表面积: 33.95 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: 3.05
• LOG S: -3.22
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3