1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 561657
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H30N4/c1-4-25-17(3)21(16(2)22-25)15-23-9-11-24(12-10-23)20-13-18-7-5-6-8-19(18)14-20/h5-8,20H,4,9-15H2,1-3H3
• InChIKey: JLVMURQUEHIMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0046795625
• LogD (pH = 7.4): 1.7275535
• Log P: 2.9901516
• 摩尔折射率: 116.3914 cm^3
• 极化性: 40.05042 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4