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

• ChemBase编号: 824299
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)CCn1cccn1
• InChI: InChI=1S/C19H22N6O3/c1-2-23(10-11-24-9-5-8-20-24)19(26)16-13-25(22-21-16)12-15-14-27-17-6-3-4-7-18(17)28-15/h3-9,13,15H,2,10-12,14H2,1H3
• InChIKey: SJSWPPXPUISENE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6649494
• LogD (pH = 7.4): 1.6650804
• Log P: 1.6650821
• 摩尔折射率: 124.2758 cm^3
• 极化性: 38.59593 Å^3
• 极化表面积: 87.3 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: 8
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.13
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6