2-{3-cyclopropyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}-1-ethyl-1H-1,3-benzodiazole

• ChemBase编号: 551263
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c2nc3c(n2CC)cccc3)nc(nc1COCC1OCCC1)C1CC1
• Canonical SMILES: CCn1c(nc2c1cccc2)n1nc(nc1COCC1CCCO1)C1CC1
• InChI: InChI=1S/C20H25N5O2/c1-2-24-17-8-4-3-7-16(17)21-20(24)25-18(22-19(23-25)14-9-10-14)13-26-12-15-6-5-11-27-15/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3
• InChIKey: RZRZVPXEKLLDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}-1-ethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{3-cyclopropyl-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-1-yl}-1-ethyl-1,3-benzodiazole
• 别名: 2-{3-cyclopropyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}-1-ethyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.41975
• LogD (pH = 7.4): 3.4464025
• Log P: 3.446754
• 摩尔折射率: 102.7953 cm^3
• 极化性: 40.183155 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.99
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7