N,N-dimethyl-2-({2-[4-(propan-2-yl)morpholin-2-yl]acetamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 338093
• 分子式: C19H32N6O3
• 平均质量: 392.49578
• 单一同位素质量: 392.25358891
• SMILES: c12n(nc(c1)CNC(=O)CC1CN(C(C)C)CCO1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O3/c1-14(2)23-7-8-28-17(13-23)10-18(26)20-11-15-9-16-12-24(19(27)22(3)4)5-6-25(16)21-15/h9,14,17H,5-8,10-13H2,1-4H3,(H,20,26)
• InChIKey: KNHPCPJPDSMTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({2-[4-(propan-2-yl)morpholin-2-yl]acetamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(4-isopropylmorpholin-2-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(4-isopropylmorpholin-2-yl)acetyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.277346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8722994
• LogD (pH = 7.4): -1.2027916
• Log P: -0.7990725
• 摩尔折射率: 117.5894 cm^3
• 极化性: 40.95643 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.33
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5