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

• ChemBase编号: 588791
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H17N5O3/c1-23-7-3-4-15(23)12-9-14(22-21-12)18(24)19-10-17-20-13-8-11(25-2)5-6-16(13)26-17/h3-9H,10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: WYBSHXLLRVAVKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.369166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5149028
• LogD (pH = 7.4): 1.5104483
• Log P: 1.5149722
• 摩尔折射率: 94.9631 cm^3
• 极化性: 37.832672 Å^3
• 极化表面积: 97.97 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: 1.14
• LOG S: -2.74
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 5