(3S)-N,N-dimethyl-1-{[5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 586114
• 分子式: C20H27N9
• 平均质量: 393.48868
• 单一同位素质量: 393.23894191
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2n(nc(c2)CN2C[C@H](CC2)N(C)C)CC1
• Canonical SMILES: CN([C@H]1CCN(C1)Cc1nn2c(c1)CN(CC2)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C20H27N9/c1-25(2)18-8-9-26(14-18)13-16-12-19-15-27(10-11-28(19)22-16)20-21-23-24-29(20)17-6-4-3-5-7-17/h3-7,12,18H,8-11,13-15H2,1-2H3/t18-/m0/s1
• InChIKey: NZGBABFROVGKAK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-{[5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-{[5-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-amine
• 别名: (3S)-N,N-dimethyl-1-{[5-(1-phenyl-1H-tetrazol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6900847
• LogD (pH = 7.4): -0.36025283
• Log P: 1.6934884
• 摩尔折射率: 126.9255 cm^3
• 极化性: 43.117443 Å^3
• 极化表面积: 71.14 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: 6
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.13
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 5