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

• ChemBase编号: 562786
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CN(Cc2ncccc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C19H28N6O2/c1-4-25-18(21-23(3)19(25)27)15-8-11-24(12-9-15)17(26)14-22(2)13-16-7-5-6-10-20-16/h5-7,10,15H,4,8-9,11-14H2,1-3H3
• InChIKey: MLXNNIQUKVNDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[methyl(pyridin-2-ylmethyl)amino]acetyl}piperidin-4-yl)-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): -0.11089259
• LogD (pH = 7.4): 0.42391708
• Log P: 0.4375929
• 摩尔折射率: 103.0676 cm^3
• 极化性: 39.57671 Å^3
• 极化表面积: 72.35 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: -0.91
• LOG S: -1.15
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6