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

• ChemBase编号: 507784
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCc1nncn1C
• InChI: InChI=1S/C20H27N5O/c1-23-15-21-22-19(23)8-9-20(26)25-12-10-24(11-13-25)18-7-6-16-4-2-3-5-17(16)14-18/h2-5,15,18H,6-14H2,1H3
• InChIKey: JRUOAWDVYFSPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-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-(4-methyl-1,2,4-triazol-3-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1767496
• LogD (pH = 7.4): 0.5566332
• Log P: 1.1108153
• 摩尔折射率: 104.0738 cm^3
• 极化性: 38.996502 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4