1-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-2-ethyl-1H-1,3-benzodiazole

• ChemBase编号: 609724
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(c(nc2c1cccc2)CC)C(c1nc(n[nH]1)C1CC1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C17H21N5/c1-3-13(17-19-16(20-21-17)11-9-10-11)22-14-8-6-5-7-12(14)18-15(22)4-2/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: SRKOICDWQMZFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-2-ethyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)propyl]-2-ethyl-1,3-benzodiazole
• 别名: 1-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-2-ethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.103344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6426752
• LogD (pH = 7.4): 4.170411
• Log P: 4.1937423
• 摩尔折射率: 86.7754 cm^3
• 极化性: 33.935127 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.76
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5