1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

• ChemBase编号: 656505
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2nnn(c2)CC2Oc3c(OC2)cccc3)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1nnn(c1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H21N5O2/c1-4-9-24-14(3)19(13(2)21-24)16-11-23(22-20-16)10-15-12-25-17-7-5-6-8-18(17)26-15/h4-8,11,15H,1,9-10,12H2,2-3H3
• InChIKey: VVFQRQLKMKRQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazole
• 别名: 4-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9171715
• LogD (pH = 7.4): 2.9179575
• Log P: 2.9179676
• 摩尔折射率: 120.6065 cm^3
• 极化性: 38.499104 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.2
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5