{1-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 476393
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1n(c(nc1C1CC1)CCn1c(nc2c1cccc2)CO)c1ccccc1
• Canonical SMILES: OCc1nc2c(n1CCc1nc(nn1c1ccccc1)C1CC1)cccc2
• InChI: InChI=1S/C21H21N5O/c27-14-20-22-17-8-4-5-9-18(17)25(20)13-12-19-23-21(15-10-11-15)24-26(19)16-6-2-1-3-7-16/h1-9,15,27H,10-14H2
• InChIKey: GEMIZEWYXCUNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {1-[2-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodiazol-2-yl}methanol
• 别名: {1-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-benzimidazol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.97386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5521817
• LogD (pH = 7.4): 3.601887
• Log P: 3.6025617
• 摩尔折射率: 104.2065 cm^3
• 极化性: 41.14898 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.11
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6