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

• ChemBase编号: 841116
• 分子式: C17H22F2N4O
• 平均质量: 336.3795864
• 单一同位素质量: 336.17616778
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1c(c(F)ccc1)F)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N4O/c1-2-22-15(10-12-6-8-20-9-7-12)21-23(17(22)24)11-13-4-3-5-14(18)16(13)19/h3-5,12,20H,2,6-11H2,1H3
• InChIKey: QEMCGOPXNSMCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2,3-difluorophenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-(2,3-difluorobenzyl)-4-ethyl-5-(4-piperidinylmethyl)-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): -0.68520516
• LogD (pH = 7.4): -0.22821277
• Log P: 2.546358
• 摩尔折射率: 87.7597 cm^3
• 极化性: 33.113743 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: 0.78
• LOG S: -2.32
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5