1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 651041
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(Cc2ccncc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H30N6O/c1-4-24-18(21-25(19(24)26)13-12-22(2)3)17-6-5-11-23(15-17)14-16-7-9-20-10-8-16/h7-10,17H,4-6,11-15H2,1-3H3
• InChIKey: MZVOUNFDGHUOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(pyridin-4-ylmethyl)piperidin-3-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): -3.2221627
• LogD (pH = 7.4): 0.2355732
• Log P: 1.4122802
• 摩尔折射率: 103.7547 cm^3
• 极化性: 39.8749 Å^3
• 极化表面积: 55.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -1.23
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7