(2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 694320
• 分子式: C18H23ClN4S
• 平均质量: 362.92002
• 单一同位素质量: 362.13319544
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nn(c2c1c(Cl)ccc2)C)Cc1ccsc1)C
• InChI: InChI=1S/C18H23ClN4S/c1-21(2)8-9-23(11-14-7-10-24-13-14)12-16-18-15(19)5-4-6-17(18)22(3)20-16/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: DHHGHBSNJZCFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(4-chloro-1-methylindazol-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30742735
• LogD (pH = 7.4): 1.85217
• Log P: 3.5704567
• 摩尔折射率: 113.8519 cm^3
• 极化性: 40.622566 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.4
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7