N-methyl-1-[2-(piperazin-1-yl)ethyl]-N-(quinoxalin-6-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 367618
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCNCC1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H24N8O/c1-25(13-15-2-3-16-17(12-15)22-5-4-21-16)19(28)18-14-27(24-23-18)11-10-26-8-6-20-7-9-26/h2-5,12,14,20H,6-11,13H2,1H3
• InChIKey: RFPUFRJVVITCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(piperazin-1-yl)ethyl]-N-(quinoxalin-6-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[2-(piperazin-1-yl)ethyl]-N-(quinoxalin-6-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-piperazin-1-ylethyl)-N-(quinoxalin-6-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9095619
• LogD (pH = 7.4): -1.5870881
• Log P: 0.23709463
• 摩尔折射率: 116.5977 cm^3
• 极化性: 41.395523 Å^3
• 极化表面积: 92.07 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: 7
• 质子供体: 1
• Log P: -1.4
• LOG S: -2.09
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6