1-(adamantan-1-yl)-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 711368
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H34N4/c1-24-21(19-2-3-19)20(14-23-24)15-25-4-6-26(7-5-25)22-11-16-8-17(12-22)10-18(9-16)13-22/h14,16-19H,2-13,15H2,1H3
• InChIKey: BELVODFKCQMCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(1-adamantyl)-4-[(5-cyclopropyl-1-methyl-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): -0.5424568
• LogD (pH = 7.4): 0.4724005
• Log P: 2.9043593
• 摩尔折射率: 117.5141 cm^3
• 极化性: 41.380844 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: 2.81
• LOG S: -3.18
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4