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

• ChemBase编号: 400234
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1n2c(cc1CN(CC1CN(c3ccccc3)CC1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H27N5/c1-22(15-17-11-19-12-20-8-10-24(19)21-17)13-16-7-9-23(14-16)18-5-3-2-4-6-18/h2-6,11,16,20H,7-10,12-15H2,1H3
• InChIKey: ZCOVFPUXTRAOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenylpyrrolidin-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl[(1-phenylpyrrolidin-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: N-methyl-1-(1-phenyl-3-pyrrolidinyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 极化性: 37.808918 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5345523
• LogD (pH = 7.4): 0.80918634
• Log P: 1.7063147
• 摩尔折射率: 110.2062 cm^3

Provided by Chembridge

• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.32