1-methyl-1-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 630987
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnn(c1)CCC)NC(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(C(c1cc([nH]n1)c1ccccc1)C)C
• InChI: InChI=1S/C18H23N7O/c1-4-10-25-12-17(22-23-25)19-18(26)24(3)13(2)15-11-16(21-20-15)14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3,(H,19,26)(H,20,21)
• InChIKey: AGLLECAGGBPHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-methyl-1-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.764577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0916092
• LogD (pH = 7.4): 3.091475
• Log P: 3.0916545
• 摩尔折射率: 113.523 cm^3
• 极化性: 38.744648 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.09
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6