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

• ChemBase编号: 560518
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(nn(c1=O)Cc1ccc(cc1)C(C)C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccc(cc1)C(C)C)C1CCCNC1
• InChI: InChI=1S/C19H28N4O/c1-4-22-18(17-6-5-11-20-12-17)21-23(19(22)24)13-15-7-9-16(10-8-15)14(2)3/h7-10,14,17,20H,4-6,11-13H2,1-3H3
• InChIKey: SYZIXSPQKSFNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-yl)-1-{[4-(propan-2-yl)phenyl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(4-isopropylphenyl)methyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-(4-isopropylbenzyl)-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33765265
• LogD (pH = 7.4): 1.5888219
• Log P: 3.4732692
• 摩尔折射率: 96.7886 cm^3
• 极化性: 37.328083 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.2
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5