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

• ChemBase编号: 509222
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1c(n[nH]c1CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C19H24ClN5O/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,(H,21,22,23)
• InChIKey: HWQKQPLYQPBQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-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-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.33

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.480558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2054004
• LogD (pH = 7.4): 1.8966912
• Log P: 2.12798
• 摩尔折射率: 104.3662 cm^3
• 极化性: 39.251842 Å^3
• 极化表面积: 65.12 Å^2