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

• ChemBase编号: 497769
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1(nnc(c1)c1cc(n2nccc2)ccc1)C(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cn1ccnc1C(n1nnc(c1)c1cccc(c1)n1cccn1)C1CC1
• InChI: InChI=1S/C19H19N7/c1-24-11-9-20-19(24)18(14-6-7-14)26-13-17(22-23-26)15-4-2-5-16(12-15)25-10-3-8-21-25/h2-5,8-14,18H,6-7H2,1H3
• InChIKey: HOSOTQMDMRYYLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.350424
• LogD (pH = 7.4): 3.0035005
• Log P: 3.0345035
• 摩尔折射率: 109.9227 cm^3
• 极化性: 39.025784 Å^3
• 极化表面积: 66.35 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: 0
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5