{[1-(2H-1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase编号: 407586
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(nn(c(n1)CNC(=O)N)c1cc2c(OCO2)cc1)C(c1ccccc1)O
• Canonical SMILES: NC(=O)NCc1nc(nn1c1ccc2c(c1)OCO2)C(c1ccccc1)O
• InChI: InChI=1S/C18H17N5O4/c19-18(25)20-9-15-21-17(16(24)11-4-2-1-3-5-11)22-23(15)12-6-7-13-14(8-12)27-10-26-13/h1-8,16,24H,9-10H2,(H3,19,20,25)
• InChIKey: KCPKJZLEECKBPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361792
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.527298
• LogD (pH = 7.4): 1.5272946
• Log P: 1.5272994
• 摩尔折射率: 95.9661 cm^3
• 极化性: 37.097336 Å^3
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.2
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5