1-{1-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 739124
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(n(nc(n1)C1CC1)C1Cc2c(C1)cccc2)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(c1nc(nn1C1Cc2c(C1)cccc2)C1CC1)C
• InChI: InChI=1S/C21H29N5/c1-15(25-11-9-24(2)10-12-25)21-22-20(16-7-8-16)23-26(21)19-13-17-5-3-4-6-18(17)14-19/h3-6,15-16,19H,7-14H2,1-2H3
• InChIKey: DCYJLRZRGIIJCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1455514
• LogD (pH = 7.4): 2.8867543
• Log P: 3.443296
• 摩尔折射率: 116.9202 cm^3
• 极化性: 40.34164 Å^3
• 极化表面积: 37.19 Å^2