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

• ChemBase编号: 566521
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O2S/c1-13-9-16(22-24(13)11-17(25)20-2)19(26)23(3)10-15-12-27-18(21-15)14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,20,25)
• InChIKey: OGNOXKTZPGWYQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.726037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6686239
• LogD (pH = 7.4): 1.6687334
• Log P: 1.6687348
• 摩尔折射率: 125.8148 cm^3
• 极化性: 39.819695 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.57
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6