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

• ChemBase编号: 821012
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CNC(=O)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CNC(=O)N)Cn1cccn1
• InChI: InChI=1S/C16H24N8O2/c1-2-24-13(11-23-7-3-6-19-23)20-21-15(24)12-4-8-22(9-5-12)14(25)10-18-16(17)26/h3,6-7,12H,2,4-5,8-11H2,1H3,(H3,17,18,26)
• InChIKey: LDXCYEVAPGHSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{4-[4-ethyl-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: 14.4672165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9022175
• LogD (pH = 7.4): -1.9019396
• Log P: -1.901936
• 摩尔折射率: 107.6357 cm^3
• 极化性: 35.68936 Å^3
• 极化表面积: 123.96 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: 2
• Log P: -1.04
• LOG S: -2.25
• 极化表面积: 123.96 Å^2
• 可自由旋转的化学键: 6