1-(2-aminoethyl)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 644896
• 分子式: C17H16F2N6O2
• 平均质量: 374.3447464
• 单一同位素质量: 374.13028022
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H16F2N6O2/c18-13-4-3-12(8-14(13)19)27-17-11(2-1-6-21-17)9-22-16(26)15-10-25(7-5-20)24-23-15/h1-4,6,8,10H,5,7,9,20H2,(H,22,26)
• InChIKey: KJHIQRDJPVLOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.578043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4296492
• LogD (pH = 7.4): -0.6013312
• Log P: 1.4628162
• 摩尔折射率: 104.3141 cm^3
• 极化性: 34.59379 Å^3
• 极化表面积: 107.95 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: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 7