N-benzyl-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 409266
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C20H24N4OS/c1-14(2)17-10-18(23(4)22-17)20(25)24(11-16-8-6-5-7-9-16)12-19-15(3)21-13-26-19/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: HCUNDNJVXFLDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3652298
• LogD (pH = 7.4): 3.3655365
• Log P: 3.3655403
• 摩尔折射率: 116.3128 cm^3
• 极化性: 39.584187 Å^3
• 极化表面积: 51.02 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: 1.71
• LOG S: -3.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6