[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 591661
• 分子式: C13H19ClN4S
• 平均质量: 298.83476
• 单一同位素质量: 298.10189531
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(c(n[nH]1)C)Cl)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(Cc1[nH]nc(c1Cl)C)C)C
• InChI: InChI=1S/C13H19ClN4S/c1-7-12(14)11(17-16-7)6-18(5)8(2)13-9(3)19-10(4)15-13/h8H,6H2,1-5H3,(H,16,17)
• InChIKey: WCISXSZRGMZVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 13.743134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4444656
• LogD (pH = 7.4): 2.672821
• Log P: 2.67667
• 摩尔折射率: 80.8516 cm^3
• 极化性: 30.605433 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.96
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4