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

• ChemBase编号: 562246
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2noc(c2)CC(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C18H27N5O3/c1-4-23-16(19-20-18(23)25)10-13-5-7-22(8-6-13)17(24)15-11-14(26-21-15)9-12(2)3/h11-13H,4-10H2,1-3H3,(H,20,25)
• InChIKey: VDCIHWLNSDSTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(5-isobutyl-3-isoxazolyl)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): 1.980985
• LogD (pH = 7.4): 1.9806827
• Log P: 1.9809889
• 摩尔折射率: 97.9473 cm^3
• 极化性: 36.55166 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.69
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 6