N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 707619
• 分子式: C13H22ClN3S
• 平均质量: 287.85188
• 单一同位素质量: 287.1222964
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C1CCSCC1)C
• Canonical SMILES: CCc1nn(c(c1CN(C1CCSCC1)C)Cl)C
• InChI: InChI=1S/C13H22ClN3S/c1-4-12-11(13(14)17(3)15-12)9-16(2)10-5-7-18-8-6-10/h10H,4-9H2,1-3H3
• InChIKey: LXKALSDVFYWHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.040050134
• LogD (pH = 7.4): 1.7127278
• Log P: 2.3461242
• 摩尔折射率: 91.9815 cm^3
• 极化性: 31.151098 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 2.9
• LOG S: -2.77
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2