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

• ChemBase编号: 857900
• 分子式: C17H20ClN5S
• 平均质量: 361.8922
• 单一同位素质量: 361.11279435
• SMILES: n1c(sc(c1Cl)CN(Cc1ccc(n2nccc2)cc1)C)N(C)C
• Canonical SMILES: CN(Cc1sc(nc1Cl)N(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H20ClN5S/c1-21(2)17-20-16(18)15(24-17)12-22(3)11-13-5-7-14(8-6-13)23-10-4-9-19-23/h4-10H,11-12H2,1-3H3
• InChIKey: JISBRYZSTYPZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-({methyl[4-(1H-pyrazol-1-yl)benzyl]amino}methyl)-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): 2.6758473
• LogD (pH = 7.4): 4.002081
• Log P: 4.1326823
• 摩尔折射率: 102.3355 cm^3
• 极化性: 38.581264 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.1
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6