4-chloro-5-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 429972
• 分子式: C16H26ClN5S
• 平均质量: 355.92914
• 单一同位素质量: 355.15974454
• SMILES: n1c(sc(c1Cl)CN(Cc1c(n(nc1C)CC)C)CC)N(C)C
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C16H26ClN5S/c1-7-21(9-13-11(3)19-22(8-2)12(13)4)10-14-15(17)18-16(23-14)20(5)6/h7-10H2,1-6H3
• InChIKey: QEYFBIMFQFLHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2539139
• LogD (pH = 7.4): 3.432783
• Log P: 3.5192711
• 摩尔折射率: 112.1156 cm^3
• 极化性: 37.303387 Å^3
• 极化表面积: 37.19 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: 3.65
• LOG S: -3.9
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7