2-[(prop-2-en-1-yl)amino]-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 462843
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(NCC=C)cccc1)c1ccncc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c1-2-10-21-16-6-4-3-5-15(16)19(26)22-13-9-17-23-18(25-24-17)14-7-11-20-12-8-14/h2-8,11-12,21H,1,9-10,13H2,(H,22,26)(H,23,24,25)
• InChIKey: JYDPZZZUXKGWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(prop-2-en-1-yl)amino]-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC传统名: 2-(prop-2-en-1-ylamino)-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 2-(allylamino)-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.484518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7906675
• LogD (pH = 7.4): 2.7594965
• Log P: 2.7928689
• 摩尔折射率: 114.1443 cm^3
• 极化性: 38.164516 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.49
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8