2-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase编号: 446495
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(non1)ccc(c2)CN(C(C(=O)O)c1ccc(c2[nH]ncc2)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccn[nH]1)C(=O)O)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H17N5O3/c1-24(11-12-2-7-16-17(10-12)23-27-22-16)18(19(25)26)14-5-3-13(4-6-14)15-8-9-20-21-15/h2-10,18H,11H2,1H3,(H,20,21)(H,25,26)
• InChIKey: XQUHGIWRMPVSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
• IUPAC传统名: [(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino][4-(2H-pyrazol-3-yl)phenyl]acetic acid
• 别名: [(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino][4-(1H-pyrazol-5-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4385694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1727498
• LogD (pH = 7.4): -0.1846271
• Log P: -0.1728989
• 摩尔折射率: 99.8211 cm^3
• 极化性: 39.704605 Å^3
• 极化表面积: 108.14 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: 7
• 质子供体: 2
• Log P: 3.43
• LOG S: -6.84
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6