1-(2-aminoethyl)-N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 859565
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN6O/c20-17-5-3-15(4-6-17)7-10-25(13-16-2-1-9-22-12-16)19(27)18-14-26(11-8-21)24-23-18/h1-6,9,12,14H,7-8,10-11,13,21H2
• InChIKey: SUADZEFCJAZBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5025328
• LogD (pH = 7.4): -0.60353476
• Log P: 1.5697259
• 摩尔折射率: 111.8077 cm^3
• 极化性: 37.72655 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.73
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 8