N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 471411
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O2/c26-19(21-12-15-11-16-3-1-2-4-18(16)27-14-15)17-13-25(23-22-17)10-9-24-7-5-20-6-8-24/h1-4,13,15,20H,5-12,14H2,(H,21,26)
• InChIKey: NOISDJWTAWMLSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.395105
• LogD (pH = 7.4): -1.0725946
• Log P: 0.7515726
• 摩尔折射率: 114.168 cm^3
• 极化性: 39.31831 Å^3
• 极化表面积: 84.31 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: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6