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

• ChemBase编号: 826489
• 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)NC1(CC1)CC(C)C
• Canonical SMILES: CC(CC1(CC1)NC(=O)Nc1ncn(n1)C)C
• InChI: InChI=1S/C11H19N5O/c1-8(2)6-11(4-5-11)14-10(17)13-9-12-7-16(3)15-9/h7-8H,4-6H2,1-3H3,(H2,13,14,15,17)
• InChIKey: IOXROBYGXWMCPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.67324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5214641
• LogD (pH = 7.4): 1.5214425
• Log P: 1.5214645
• 摩尔折射率: 78.0409 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: 2.05
• LOG S: -2.68
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4