(3S,4S)-1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 614541
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)c1cc2n(n1)CCN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-22(2)18-13-24(14-19(18)26)20(27)17-10-16-12-23(8-9-25(16)21-17)11-15-6-4-3-5-7-15/h3-7,10,18-19,26H,8-9,11-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: DNMIYAZMAPHTIF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.166091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4814825
• LogD (pH = 7.4): -0.1590396
• Log P: 0.7758464
• 摩尔折射率: 116.2078 cm^3
• 极化性: 40.120884 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.22
• LOG S: -1.31
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4