({1-[(4-methoxyphenyl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl}methyl)urea

• ChemBase编号: 466043
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(n(n1)Cc1ccc(cc1)OC)CNC(=O)N)C1(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(nc1CNC(=O)N)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-28-17-9-7-15(8-10-17)14-26-18(13-23-20(22)27)24-19(25-26)21(11-12-21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H3,22,23,27)
• InChIKey: VBDRMFHGZRNEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(4-methoxyphenyl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl}methyl)urea
• IUPAC传统名: {2-[(4-methoxyphenyl)methyl]-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl}methylurea
• 别名: N-{[1-(4-methoxybenzyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.544461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0825214
• LogD (pH = 7.4): 3.0825365
• Log P: 3.0825367
• 摩尔折射率: 128.2462 cm^3
• 极化性: 40.4588 Å^3
• 极化表面积: 95.06 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: 2.07
• LOG S: -3.72
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7