N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 701711
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)7-12-8-15(22(3)21-12)18(23)19-10-17-20-14-9-13(24-4)5-6-16(14)25-17/h5-6,8-9,11H,7,10H2,1-4H3,(H,19,23)
• InChIKey: ZDEMDGHSQJRWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.054954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.945417
• LogD (pH = 7.4): 1.9455038
• Log P: 1.945505
• 摩尔折射率: 104.2499 cm^3
• 极化性: 36.47643 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6