N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 679949
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H24N4O2/c1-6-23-12(2)14(10-21-23)18(24)20-11-17-22-15-9-13(19(3,4)5)7-8-16(15)25-17/h7-10H,6,11H2,1-5H3,(H,20,24)
• InChIKey: JUHTZYUKJQJWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.383667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7210615
• LogD (pH = 7.4): 2.721106
• Log P: 2.721107
• 摩尔折射率: 108.1054 cm^3
• 极化性: 37.554718 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5