3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 448920
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H25N5O/c1-14-4-3-5-16(12-14)13-22-8-10-23(11-9-22)18(24)7-6-17-19-15(2)20-21-17/h3-5,12H,6-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: VHISJVXQIQKJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-(3-methylbenzyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.135913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2155714
• LogD (pH = 7.4): 1.6785284
• Log P: 1.795905
• 摩尔折射率: 96.1974 cm^3
• 极化性: 36.109833 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.64
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5