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

• ChemBase编号: 523245
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cnc(nc2)c2cnccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H23N7O2/c1-2-27-17(24-25-20(27)29)10-14-5-8-26(9-6-14)19(28)16-12-22-18(23-13-16)15-4-3-7-21-11-15/h3-4,7,11-14H,2,5-6,8-10H2,1H3,(H,25,29)
• InChIKey: CVYKXWSHTLPFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.563456
• LogD (pH = 7.4): 1.5713507
• Log P: 1.5717753
• 摩尔折射率: 117.9725 cm^3
• 极化性: 40.815445 Å^3
• 极化表面积: 103.68 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.65
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 5