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

• ChemBase编号: 419905
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C(CC2CCCC2)N)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)C(CC1CCCC1)N
• InChI: InChI=1S/C18H31N5O2/c1-3-23-16(20-21(2)18(23)25)14-8-10-22(11-9-14)17(24)15(19)12-13-6-4-5-7-13/h13-15H,3-12,19H2,1-2H3
• InChIKey: WRGDASJSUNDXRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3930067
• LogD (pH = 7.4): 0.22237018
• Log P: 1.2819778
• 摩尔折射率: 96.6321 cm^3
• 极化性: 37.52158 Å^3
• 极化表面积: 82.24 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: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 5