4-ethyl-3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 774508
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(c3n(c(=O)[nH]n3)CC)CC1)C(C)C)ncn2
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H24N8O2/c1-4-25-15(22-23-18(25)28)12-5-7-24(8-6-12)16(27)13-9-14(11(2)3)26-17(21-13)19-10-20-26/h9-12H,4-8H2,1-3H3,(H,23,28)
• InChIKey: RVSWQPWSNBQKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3005294
• LogD (pH = 7.4): 1.3002219
• Log P: 1.3005339
• 摩尔折射率: 114.7991 cm^3
• 极化性: 38.094887 Å^3
• 极化表面积: 108.09 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.55
• 极化表面积: 114.07 Å^2
• 可自由旋转的化学键: 4