3-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 320795
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(c([nH]c2C)C(=O)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H27N5O3/c1-6-24-17(21-22(5)19(24)27)14-8-7-9-23(10-14)18(26)15-11(2)16(13(4)25)20-12(15)3/h14,20H,6-10H2,1-5H3
• InChIKey: DEJSABJFZQYNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 12.4701185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.238419
• LogD (pH = 7.4): 1.238416
• Log P: 1.2384192
• 摩尔折射率: 103.4516 cm^3
• 极化性: 38.230053 Å^3
• 极化表面积: 89.08 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.48
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4