[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 716987
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: n1n2c(cc1CN(CCCn1nc(cc1C)C)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H26N6/c1-13-9-14(2)21(18-13)7-4-6-20(3)12-15-10-16-11-17-5-8-22(16)19-15/h9-10,17H,4-8,11-12H2,1-3H3
• InChIKey: CYQMTXHXMUTAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7602563
• LogD (pH = 7.4): -0.45643118
• Log P: 0.3512717
• 摩尔折射率: 111.7374 cm^3
• 极化性: 33.95129 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.8
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 6