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

• ChemBase编号: 596084
• 分子式: C11H18ClN3S
• 平均质量: 259.79872
• 单一同位素质量: 259.09099627
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C11H18ClN3S/c1-8-11(12)10(14-13-8)7-15(2)9-3-5-16-6-4-9/h9H,3-7H2,1-2H3,(H,13,14)
• InChIKey: JMOYTSUZXZJVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1661512
• LogD (pH = 7.4): 1.4268786
• Log P: 1.7269027
• 摩尔折射率: 72.015 cm^3
• 极化性: 27.551945 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.28
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3