1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 486420
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C12H18N6O/c1-7-5-10(16-15-7)6-13-12(19)14-11-8(2)17-18(4)9(11)3/h5H,6H2,1-4H3,(H,15,16)(H2,13,14,19)
• InChIKey: YJKZNPKPZAEULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(trimethylpyrazol-4-yl)urea
• 别名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.387732
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.16866843
• LogD (pH = 7.4): 0.1695148
• Log P: 0.16956858
• 摩尔折射率: 86.0665 cm^3
• 极化性: 26.64611 Å^3
• 极化表面积: 87.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 0.75
• LOG S: -1.75
• 极化表面积: 87.63 Å^2