[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 751663
• 分子式: C16H19ClN4S
• 平均质量: 334.86686
• 单一同位素质量: 334.10189531
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)CCc1scnc1C
• InChI: InChI=1S/C16H19ClN4S/c1-11-15(22-10-18-11)7-8-20(2)9-13-16-12(17)5-4-6-14(16)21(3)19-13/h4-6,10H,7-9H2,1-3H3
• InChIKey: PTNHOLZEKDRDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5974642
• LogD (pH = 7.4): 2.349898
• Log P: 2.9826338
• 摩尔折射率: 103.1764 cm^3
• 极化性: 36.21087 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.26
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5