4-(1H-imidazol-2-yl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 369417
• 分子式: C13H15N7
• 平均质量: 269.3051
• 单一同位素质量: 269.13889352
• SMILES: c1(nnn(c1)CC1(CC1)Cn1nccc1)c1ncc[nH]1
• Canonical SMILES: c1cnn(c1)CC1(CC1)Cn1nnc(c1)c1[nH]ccn1
• InChI: InChI=1S/C13H15N7/c1-4-16-19(7-1)9-13(2-3-13)10-20-8-11(17-18-20)12-14-5-6-15-12/h1,4-8H,2-3,9-10H2,(H,14,15)
• InChIKey: ISTKBEJANATFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.964778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0190302
• LogD (pH = 7.4): 1.1084596
• Log P: 1.1098704
• 摩尔折射率: 105.8177 cm^3
• 极化性: 28.09029 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.38
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5