1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 402184
• 分子式: C13H22N8O2
• 平均质量: 322.36618
• 单一同位素质量: 322.18657198
• SMILES: c1(n(nc(c1)C)CCN(C)C)NC(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(CCn1nc(cc1NC(=O)NC(c1n[nH]c(=O)[nH]1)C)C)C
• InChI: InChI=1S/C13H22N8O2/c1-8-7-10(21(19-8)6-5-20(3)4)15-12(22)14-9(2)11-16-13(23)18-17-11/h7,9H,5-6H2,1-4H3,(H2,14,15,22)(H2,16,17,18,23)
• InChIKey: PPCLLTOXUPYSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl}-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-N'-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.648006
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.2427752
• LogD (pH = 7.4): -1.5089625
• Log P: -1.1307031
• 摩尔折射率: 96.3621 cm^3
• 极化性: 31.703964 Å^3
• 极化表面积: 115.68 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: 5
• 质子供体: 4
• Log P: -0.93
• LOG S: -2.07
• 极化表面积: 123.73 Å^2
• 可自由旋转的化学键: 6