(2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 568726
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1(n(c(nn1)C1CN(C(=O)CNC(=O)N)CCC1)C)Cn1nccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C15H22N8O2/c1-21-12(10-23-7-3-5-18-23)19-20-14(21)11-4-2-6-22(9-11)13(24)8-17-15(16)25/h3,5,7,11H,2,4,6,8-10H2,1H3,(H3,16,17,25)
• InChIKey: XILZWEQUYCINKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea

理论计算性质

JChem

• Acid pKa: 14.536464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1031203
• LogD (pH = 7.4): -2.1028402
• Log P: -2.1028366
• 摩尔折射率: 102.7331 cm^3
• 极化性: 33.862766 Å^3
• 极化表面积: 123.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.74
• 极化表面积: 123.96 Å^2
• 可自由旋转的化学键: 5