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

• ChemBase编号: 682964
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H16N4O3S/c1-10-3-6-16(26-10)13-8-14(22-21-13)18(23)19-9-17-20-12-7-11(24-2)4-5-15(12)25-17/h3-8H,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: OLOHVPOCHBQFIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7142756
• LogD (pH = 7.4): 2.70358
• Log P: 2.7144198
• 摩尔折射率: 97.3763 cm^3
• 极化性: 38.801975 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.84
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5