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

• ChemBase编号: 624579
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cc([nH]n2)N)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2n[nH]c(c2)N)nn(c1=O)C
• InChI: InChI=1S/C15H23N7O2/c1-3-22-13(19-20(2)15(22)24)8-10-4-6-21(7-5-10)14(23)11-9-12(16)18-17-11/h9-10H,3-8H2,1-2H3,(H3,16,17,18)
• InChIKey: RJXYRYHATMADMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.667824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04907098
• LogD (pH = 7.4): -0.049232304
• Log P: -0.049002875
• 摩尔折射率: 90.2198 cm^3
• 极化性: 33.082684 Å^3
• 极化表面积: 110.92 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: 2
• Log P: -0.57
• LOG S: -2.45
• 极化表面积: 114.83 Å^2
• 可自由旋转的化学键: 4