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

• ChemBase编号: 520760
• 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(OCCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H26N6O2/c26-19(21-13-15-3-4-18-16(12-15)2-1-11-27-18)17-14-25(23-22-17)10-9-24-7-5-20-6-8-24/h3-4,12,14,20H,1-2,5-11,13H2,(H,21,26)
• InChIKey: KDECZUHREYOWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-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-6-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7290945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1322858
• LogD (pH = 7.4): -0.8097827
• Log P: 1.0143719
• 摩尔折射率: 114.6824 cm^3
• 极化性: 39.2402 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: 0.89
• LOG S: -2.66
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6