3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 378230
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)Cc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1)C
• InChI: InChI=1S/C19H21N5O2/c1-11-15(12(2)22-21-11)10-18-20-19(13-3-4-13)23-24(18)14-5-6-16-17(9-14)26-8-7-25-16/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: ZTQXNFWNXCYHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.453342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6614377
• LogD (pH = 7.4): 2.6647067
• Log P: 2.6647487
• 摩尔折射率: 99.166 cm^3
• 极化性: 37.238686 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4