5-[(2R)-2-amino-4-methylpentanoyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 510776
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H](CC(C)C)N)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CC(C[C@H](C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)N)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)9-16(20)19(27)24-7-8-25-15(12-24)10-17(23-25)18(26)22-11-14-5-3-4-6-21-14/h3-6,10,13,16H,7-9,11-12,20H2,1-2H3,(H,22,26)/t16-/m1/s1
• InChIKey: GVQDZIVMAXOSDF-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R)-2-amino-4-methylpentanoyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2R)-2-amino-4-methylpentanoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-D-leucyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4280052
• LogD (pH = 7.4): -0.79495645
• Log P: 0.26505697
• 摩尔折射率: 112.7476 cm^3
• 极化性: 39.10965 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -1.37
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6