3-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl](pyrrolidin-1-yl)methyl}pyridine

• ChemBase编号: 347621
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C(c1ncnn1C1Cc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C21H23N5/c1-2-7-17-13-19(12-16(17)6-1)26-21(23-15-24-26)20(25-10-3-4-11-25)18-8-5-9-22-14-18/h1-2,5-9,14-15,19-20H,3-4,10-13H2
• InChIKey: FZMJJSRVEQJLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl](pyrrolidin-1-yl)methyl}pyridine
• IUPAC传统名: 3-{[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl](pyrrolidin-1-yl)methyl}pyridine
• 别名: 3-[[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl](pyrrolidin-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9097056
• LogD (pH = 7.4): 2.912933
• Log P: 2.9664938
• 摩尔折射率: 114.0946 cm^3
• 极化性: 39.10648 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.57
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4