1-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole

• ChemBase编号: 382787
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(cn(nc1)CC1CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1COc2c(O1)ccc(c2)c1cnn(c1)CC1CC1
• InChI: InChI=1S/C15H16N2O2/c1-2-11(1)9-17-10-13(8-16-17)12-3-4-14-15(7-12)19-6-5-18-14/h3-4,7-8,10-11H,1-2,5-6,9H2
• InChIKey: YTPWGKWGTZQYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole
• 别名: 1-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3419852
• LogD (pH = 7.4): 2.3420403
• Log P: 2.342041
• 摩尔折射率: 82.997 cm^3
• 极化性: 28.949913 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.15
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3