3-[(1-ethylcyclobutyl)methyl]-1-(1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 424301
• 分子式: C11H19N5O
• 平均质量: 237.30146
• 单一同位素质量: 237.15896025
• SMILES: c1(ncn(n1)C)NC(=O)NCC1(CCC1)CC
• Canonical SMILES: CCC1(CCC1)CNC(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C11H19N5O/c1-3-11(5-4-6-11)7-12-10(17)14-9-13-8-16(2)15-9/h8H,3-7H2,1-2H3,(H2,12,14,15,17)
• InChIKey: GRTQDLUEKAAOTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5689282
• LogD (pH = 7.4): 1.5689071
• Log P: 1.5689286
• 摩尔折射率: 78.06 cm^3
• 极化性: 24.396698 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.9
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4