(2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 685125
• 分子式: C15H23ClN4S
• 平均质量: 326.88792
• 单一同位素质量: 326.13319544
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1c(C)nn(c1Cl)C)Cc1cscc1)C
• InChI: InChI=1S/C15H23ClN4S/c1-12-14(15(16)19(4)17-12)10-20(7-6-18(2)3)9-13-5-8-21-11-13/h5,8,11H,6-7,9-10H2,1-4H3
• InChIKey: HRYUYDGFUIYWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-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): -0.9402321
• LogD (pH = 7.4): 0.6018003
• Log P: 2.3164878
• 摩尔折射率: 102.639 cm^3
• 极化性: 34.907314 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: 3.29
• LOG S: -3.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7