1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 710546
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4/c1-24-22(18-6-7-18)20(15-23-24)16-25-10-12-26(13-11-25)21-9-8-17-4-2-3-5-19(17)14-21/h2-5,15,18,21H,6-14,16H2,1H3
• InChIKey: RWDONODJZFBWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30593297
• LogD (pH = 7.4): 1.9942844
• Log P: 3.3703115
• 摩尔折射率: 118.8457 cm^3
• 极化性: 41.241642 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: 2.49
• LOG S: -2.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4