N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 634508
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1sccc1C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)17-19-6-7-23(17)10-14-9-15(21-20-14)18(24)22(4)11-16-13(3)5-8-25-16/h5-9,12H,10-11H2,1-4H3,(H,20,21)
• InChIKey: CDHCCWJFZRQQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.516151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2666347
• LogD (pH = 7.4): 3.079945
• Log P: 3.2283156
• 摩尔折射率: 100.7726 cm^3
• 极化性: 37.300404 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.56
• LOG S: -2.29
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6