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

• ChemBase编号: 755991
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H24N6O2/c25-18(20-15-11-14-3-1-2-4-17(14)26-13-15)16-12-24(22-21-16)10-9-23-7-5-19-6-8-23/h1-4,12,15,19H,5-11,13H2,(H,20,25)
• InChIKey: TZIJLICFCVZHKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.808543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4398391
• LogD (pH = 7.4): -1.1173481
• Log P: 0.70681804
• 摩尔折射率: 109.228 cm^3
• 极化性: 37.481167 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.24
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5