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

• ChemBase编号: 552694
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C17H17ClN4OS/c1-12-15(24-11-19-12)10-22(8-13-6-4-3-5-7-13)17(23)16-14(18)9-21(2)20-16/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: AFBFRLFHMYTTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-chloro-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-benzyl-4-chloro-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazole-3-carboxamide
• 别名: N-benzyl-4-chloro-1-methyl-N-[(4-methyl-1,3-thiazol-5-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): 3.060304
• LogD (pH = 7.4): 3.060539
• Log P: 3.0605419
• 摩尔折射率: 107.0752 cm^3
• 极化性: 36.096474 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5