1-(2,3-dihydro-1H-inden-2-yl)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 623246
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)C1Cc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C22H30N4O/c1-4-26-21(15-20(23-26)16(2)3)22(27)25-11-9-24(10-12-25)19-13-17-7-5-6-8-18(17)14-19/h5-8,15-16,19H,4,9-14H2,1-3H3
• InChIKey: SKAARMYHQYPGNL-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-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.422074
• LogD (pH = 7.4): 3.0129735
• Log P: 3.3107092
• 摩尔折射率: 120.6497 cm^3
• 极化性: 41.421104 Å^3
• 极化表面积: 41.37 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: 2.24
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4