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

• ChemBase编号: 526950
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(nnc1)CNC(=O)c1c(NCC=C)cccc1)CCc1ccccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-2-13-22-19-11-7-6-10-18(19)21(27)23-15-20-25-24-16-26(20)14-12-17-8-4-3-5-9-17/h2-11,16,22H,1,12-15H2,(H,23,27)
• InChIKey: ATOONECCPOPCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.161524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8564372
• LogD (pH = 7.4): 2.8571098
• Log P: 2.8571184
• 摩尔折射率: 110.7645 cm^3
• 极化性: 40.072403 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.03
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 9