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

• ChemBase编号: 637957
• 分子式: C15H25N9O
• 平均质量: 347.4187
• 单一同位素质量: 347.21820647
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H25N9O/c1-12-18-13(2)24(20-12)8-5-17-15(25)14-11-23(21-19-14)10-9-22-6-3-16-4-7-22/h11,16H,3-10H2,1-2H3,(H,17,25)
• InChIKey: UPDHKRXFCCLQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.710231
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3919406
• LogD (pH = 7.4): -2.98043
• Log P: -1.1521192
• 摩尔折射率: 116.9276 cm^3
• 极化性: 35.19448 Å^3
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.1
• LOG S: -1.25
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 7