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

• ChemBase编号: 609015
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nc(nc2)C(C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-6-25-17(22-23(5)19(25)27)14-7-9-24(10-8-14)18(26)15-11-20-16(12(2)3)21-13(15)4/h11-12,14H,6-10H2,1-5H3
• InChIKey: OTKHKRSEDZZWMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3925257
• LogD (pH = 7.4): 2.3926392
• Log P: 2.3926406
• 摩尔折射率: 103.4572 cm^3
• 极化性: 38.660164 Å^3
• 极化表面积: 82.0 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: 5
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.23
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4