4-chloro-N,1,5-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 572544
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1Cl)C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H17ClN4OS/c1-11-14(18)15(20-22(11)3)17(23)21(2)9-13-10-24-16(19-13)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
• InChIKey: YGZWDXMJFXGLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1,5-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N,1,5-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-N,1,5-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3779542
• LogD (pH = 7.4): 3.3780613
• Log P: 3.3780627
• 摩尔折射率: 117.8161 cm^3
• 极化性: 36.76084 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.9
• LOG S: -4.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4