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

• ChemBase编号: 724307
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c3c(cncc3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H25N5O/c1-3-25-19(22-23(2)20(25)26)17-8-5-11-24(14-17)13-16-7-4-6-15-12-21-10-9-18(15)16/h4,6-7,9-10,12,17H,3,5,8,11,13-14H2,1-2H3
• InChIKey: MUFICTHCEAOWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 摩尔折射率: 102.1858 cm^3
• 极化性: 40.342533 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4694675
• LogD (pH = 7.4): 1.3245386
• Log P: 2.3831124

Provided by Chembridge

• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.09