1-(4-methylphenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-amine

• ChemBase编号: 666435
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: n12c(cc(n1)CNC1CCN(c3ccc(cc3)C)CC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC1CCN(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H35N5/c1-18(2)16-26-12-13-28-23(17-26)14-21(25-28)15-24-20-8-10-27(11-9-20)22-6-4-19(3)5-7-22/h4-7,14,18,20,24H,8-13,15-17H2,1-3H3
• InChIKey: CWEOKEMYCWZCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(4-methylphenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-amine
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-(4-methylphenyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.792221
• LogD (pH = 7.4): 1.7053021
• Log P: 3.4064505
• 摩尔折射率: 128.8734 cm^3
• 极化性: 45.109108 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.49
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6