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

• ChemBase编号: 328214
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-24-16(19-20-18(24)26)10-13-6-8-23(9-7-13)17(25)15-11-14(12(2)3)21-22(15)4/h11-13H,5-10H2,1-4H3,(H,20,26)
• InChIKey: CPILREXLNLCITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4995973
• LogD (pH = 7.4): 1.4993681
• Log P: 1.4996752
• 摩尔折射率: 110.6278 cm^3
• 极化性: 37.261936 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.13
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5