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

• ChemBase编号: 377365
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1scnc1C
• InChI: InChI=1S/C15H22N6OS/c1-13-14(23-12-17-13)2-3-15(22)20-7-4-19(5-8-20)6-9-21-11-16-10-18-21/h10-12H,2-9H2,1H3
• InChIKey: AVHXHYJAYMUSII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0668253
• LogD (pH = 7.4): -0.047224272
• Log P: 0.008755525
• 摩尔折射率: 101.5368 cm^3
• 极化性: 33.93506 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.73
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6