N-methyl-N-[2-(phenylsulfanyl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 710279
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCNCC1)CCSc1ccccc1
• InChI: InChI=1S/C18H26N6OS/c1-22(13-14-26-16-5-3-2-4-6-16)18(25)17-15-24(21-20-17)12-11-23-9-7-19-8-10-23/h2-6,15,19H,7-14H2,1H3
• InChIKey: XCSXNFKQIOSZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(phenylsulfanyl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(phenylsulfanyl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(phenylthio)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7895681
• LogD (pH = 7.4): -0.46715242
• Log P: 1.3570415
• 摩尔折射率: 117.6438 cm^3
• 极化性: 40.562557 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.44
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8