2-methyl-1-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine

• ChemBase编号: 398310
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: n12c(cc(n1)CN1C(CCC1)C)CN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCn2c(C1)cc(n2)CN1CCCC1C
• InChI: InChI=1S/C20H28N4S/c1-16-4-3-9-23(16)14-18-12-19-15-22(10-11-24(19)21-18)13-17-5-7-20(25-2)8-6-17/h5-8,12,16H,3-4,9-11,13-15H2,1-2H3
• InChIKey: FDRBUBYSHKXULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine
• IUPAC传统名: 2-methyl-1-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine
• 别名: 2-[(2-methyl-1-pyrrolidinyl)methyl]-5-[4-(methylthio)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19339898
• LogD (pH = 7.4): 2.6393356
• Log P: 3.2889102
• 摩尔折射率: 118.7644 cm^3
• 极化性: 41.556377 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.16
• LOG S: -2.64
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5