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

• ChemBase编号: 323390
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: C1(C(C1)(C)C)(CN(Cc1nn2c(c1)CNCC2)C)c1ccccc1
• Canonical SMILES: CN(CC1(CC1(C)C)c1ccccc1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H28N4/c1-19(2)14-20(19,16-7-5-4-6-8-16)15-23(3)13-17-11-18-12-21-9-10-24(18)22-17/h4-8,11,21H,9-10,12-15H2,1-3H3
• InChIKey: OMFWABXWSYDDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.729965
• LogD (pH = 7.4): 1.6336678
• Log P: 2.6102479
• 摩尔折射率: 109.5972 cm^3
• 极化性: 38.444954 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.75
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5