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

• ChemBase编号: 759354
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N7/c1-2-5-17-13-18(12-16(17)4-1)27-19(23-15-24-27)14-25-8-10-26(11-9-25)20-21-6-3-7-22-20/h1-7,15,18H,8-14H2
• InChIKey: SKPLTIUKAYNMLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.33

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0731685
• LogD (pH = 7.4): 2.3309445
• Log P: 2.3354547
• 摩尔折射率: 117.5115 cm^3
• 极化性: 39.35441 Å^3
• 极化表面积: 62.97 Å^2