3-(1H-1,2,3-benzotriazol-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 539192
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n1nc2c(n1CCC(=O)NCc1c(n3cncc3)nccc1)cccc2
• Canonical SMILES: O=C(CCn1nnc2c1cccc2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H17N7O/c26-17(7-10-25-16-6-2-1-5-15(16)22-23-25)21-12-14-4-3-8-20-18(14)24-11-9-19-13-24/h1-6,8-9,11,13H,7,10,12H2,(H,21,26)
• InChIKey: JSEFAXSMPUMSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.1751375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97008574
• LogD (pH = 7.4): 1.39724
• Log P: 1.4211104
• 摩尔折射率: 117.4946 cm^3
• 极化性: 37.451588 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.34
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6