4-methoxy-3-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)phenol

• ChemBase编号: 699197
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nnn(c1)CC1(CC1)Cn1nccc1)c1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1c1nnn(c1)CC1(CC1)Cn1cccn1)O
• InChI: InChI=1S/C17H19N5O2/c1-24-16-4-3-13(23)9-14(16)15-10-22(20-19-15)12-17(5-6-17)11-21-8-2-7-18-21/h2-4,7-10,23H,5-6,11-12H2,1H3
• InChIKey: QBPCSARMOAWMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)phenol
• IUPAC传统名: 4-methoxy-3-(1-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3-triazol-4-yl)phenol
• 别名: 4-methoxy-3-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.531488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3893836
• LogD (pH = 7.4): 2.3863792
• Log P: 2.389559
• 摩尔折射率: 111.3416 cm^3
• 极化性: 35.059345 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.69
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 6