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

• ChemBase编号: 668010
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2nc(ncc2)C(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccnc(n2)C(C)C)nn(c1=O)C
• InChI: InChI=1S/C19H30N6O/c1-5-25-17(22-23(4)19(25)26)12-15-7-10-24(11-8-15)13-16-6-9-20-18(21-16)14(2)3/h6,9,14-15H,5,7-8,10-13H2,1-4H3
• InChIKey: VMEHRELKRMOZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}methyl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}methyl)-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): 1.3977621
• LogD (pH = 7.4): 2.9591749
• Log P: 3.225666
• 摩尔折射率: 102.5895 cm^3
• 极化性: 39.226856 Å^3
• 极化表面积: 64.93 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: 0
• Log P: -0.58
• LOG S: -2.63
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6