1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 757613
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H25N5O/c25-19(18-6-5-16-3-1-2-4-17(16)13-18)23-10-7-22(8-11-23)9-12-24-15-20-14-21-24/h1-4,14-15,18H,5-13H2
• InChIKey: OVCWMOPWRSONPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6630847
• LogD (pH = 7.4): 1.6302854
• Log P: 1.6788349
• 摩尔折射率: 109.6123 cm^3
• 极化性: 37.299477 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: -3.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4