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

• ChemBase编号: 680478
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1n(cc(n1)CN1C(Cn2nccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C17H20N6/c1-2-6-16(7-3-1)23-13-15(19-20-23)12-21-10-4-8-17(21)14-22-11-5-9-18-22/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2
• InChIKey: HDSPLNOUHCYUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-phenyl-4-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,2,3-triazole
• 别名: 1-phenyl-4-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]methyl}-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): 0.6707324
• LogD (pH = 7.4): 2.1742036
• Log P: 2.3962026
• 摩尔折射率: 101.0008 cm^3
• 极化性: 34.696354 Å^3
• 极化表面积: 51.77 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: 1.67
• LOG S: -1.87
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5