2-amino-4-(3,4-dihydroxyphenyl)-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 627067
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1nc2c(n1CCC)ccc(c1nc(c(c(c1)c1cc(c(cc1)O)O)C#N)N)c2
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1nc(N)c(c(c1)c1ccc(c(c1)O)O)C#N
• InChI: InChI=1S/C21H18N6O2/c1-2-7-27-18-5-3-13(8-17(18)25-26-27)16-10-14(15(11-22)21(23)24-16)12-4-6-19(28)20(29)9-12/h3-6,8-10,28-29H,2,7H2,1H3,(H2,23,24)
• InChIKey: HOLCVFVSWAOVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(1-propyl-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.359903
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.7796404
• LogD (pH = 7.4): 3.7365255
• Log P: 3.7814143
• 摩尔折射率: 120.9875 cm^3
• 极化性: 44.434494 Å^3
• 极化表面积: 133.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.58
• LOG S: -4.76
• 极化表面积: 133.87 Å^2
• 可自由旋转的化学键: 4