N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-N'-(3-chloro-4-fluorophenyl)propanediamide

• ChemBase编号: 670888
• 分子式: C18H17ClFN5O2
• 平均质量: 389.8112832
• 单一同位素质量: 389.10548071
• SMILES: n1nc2c(n1CCCNC(=O)CC(=O)Nc1cc(c(cc1)F)Cl)cccc2
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)F)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H17ClFN5O2/c19-13-10-12(6-7-14(13)20)22-18(27)11-17(26)21-8-3-9-25-16-5-2-1-4-15(16)23-24-25/h1-2,4-7,10H,3,8-9,11H2,(H,21,26)(H,22,27)
• InChIKey: AGFWQEJZUQTORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-N'-(3-chloro-4-fluorophenyl)propanediamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-N'-(3-chloro-4-fluorophenyl)propanediamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-N'-(3-chloro-4-fluorophenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.09331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5800536
• LogD (pH = 7.4): 2.580057
• Log P: 2.5800576
• 摩尔折射率: 111.1757 cm^3
• 极化性: 38.426285 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.64
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7