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

• ChemBase编号: 640941
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C(n2nccc2)CC)CC1)C)CC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C)n1cccn1
• InChI: InChI=1S/C18H28N6O2/c1-4-15(24-10-6-9-19-24)17(25)22-11-7-14(8-12-22)13-16-20-21(3)18(26)23(16)5-2/h6,9-10,14-15H,4-5,7-8,11-13H2,1-3H3
• InChIKey: OTAWHZHFQVVGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[2-(pyrazol-1-yl)butanoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}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: 0
• LogD (pH = 5.5): 1.3400409
• LogD (pH = 7.4): 1.3401436
• Log P: 1.3401449
• 摩尔折射率: 109.7004 cm^3
• 极化性: 37.620266 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 6