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

• ChemBase编号: 463044
• 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(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H22N6O3/c1-23(8-7-14-9-20-24(2)10-14)19(26)16-12-25(22-21-16)11-15-13-27-17-5-3-4-6-18(17)28-15/h3-6,9-10,12,15H,7-8,11,13H2,1-2H3
• InChIKey: OMUAKWZMCUCBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-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): 1.5195855
• LogD (pH = 7.4): 1.5196863
• Log P: 1.5196877
• 摩尔折射率: 124.8058 cm^3
• 极化性: 38.516926 Å^3
• 极化表面积: 87.3 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: 8
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.46
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6