N-(1,3-benzoxazol-2-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 734520
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1nc2c(o1)cccc2
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H18N6O2/c1-11-7-12(2)24(23-11)10-13-8-15(22-21-13)18(25)19-9-17-20-14-5-3-4-6-16(14)26-17/h3-8H,9-10H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: FHUMGOWURHWCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.212964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.281614
• LogD (pH = 7.4): 1.2245806
• Log P: 1.2851214
• 摩尔折射率: 107.0879 cm^3
• 极化性: 36.60712 Å^3
• 极化表面积: 101.63 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -5.57
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5