3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 515336
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c([nH]nc1CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H26N6O/c20-19-21-17(22-23-19)7-8-18(26)25-11-9-24(10-12-25)16-6-5-14-3-1-2-4-15(14)13-16/h1-4,16H,5-13H2,(H3,20,21,22,23)
• InChIKey: DBUUCLIEXKQZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]propyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.543857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4545729
• LogD (pH = 7.4): 1.281972
• Log P: 1.5285088
• 摩尔折射率: 103.225 cm^3
• 极化性: 38.364834 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4