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

• ChemBase编号: 818257
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C20H22N6O2/c1-13(2)19-21-8-9-26(19)11-14-10-16(24-23-14)20(27)25(3)12-18-22-15-6-4-5-7-17(15)28-18/h4-10,13H,11-12H2,1-3H3,(H,23,24)
• InChIKey: TWHNAUHPXQBPSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2601163
• LogD (pH = 7.4): 2.07333
• Log P: 2.221799
• 摩尔折射率: 104.8336 cm^3
• 极化性: 40.369972 Å^3
• 极化表面积: 92.84 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.19
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5