1-(3-chloro-4-methylphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-amine

• ChemBase编号: 758566
• 分子式: C19H26ClN5
• 平均质量: 359.89624
• 单一同位素质量: 359.18767354
• SMILES: n12nc(cc1CNCC2)CNC1CCN(c2cc(c(cc2)C)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1C)N1CCC(CC1)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H26ClN5/c1-14-2-3-17(11-19(14)20)24-7-4-15(5-8-24)22-12-16-10-18-13-21-6-9-25(18)23-16/h2-3,10-11,15,21-22H,4-9,12-13H2,1H3
• InChIKey: CPMPBZDPOQRAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methylphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-(3-chloro-4-methylphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-amine
• 别名: 1-(3-chloro-4-methylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.365931
• LogD (pH = 7.4): 0.9847734
• Log P: 2.383144
• 摩尔折射率: 114.6393 cm^3
• 极化性: 39.578693 Å^3
• 极化表面积: 45.12 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: 2
• Log P: 2.06
• LOG S: -2.58
• 极化表面积: 45.12 Å^2
• 可自由旋转的化学键: 4