1-(adamantan-1-yl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine

• ChemBase编号: 476517
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H32N4O/c27-20(21(2-3-21)16-26-5-1-4-23-26)24-6-8-25(9-7-24)22-13-17-10-18(14-22)12-19(11-17)15-22/h1,4-5,17-19H,2-3,6-16H2
• InChIKey: JXWBJQOWDOMQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• 别名: 1-(1-adamantyl)-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.73356605
• LogD (pH = 7.4): 0.95428103
• Log P: 2.330312
• 摩尔折射率: 116.3012 cm^3
• 极化性: 41.21675 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: 2.76
• LOG S: -4.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4