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

• ChemBase编号: 822107
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: c12n(nc(c1)CNC(=O)C(CN1CCOCC1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(CN1CCOCC1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H30N6O3/c1-14(12-22-6-8-27-9-7-22)17(25)19-11-15-10-16-13-23(18(26)21(2)3)4-5-24(16)20-15/h10,14H,4-9,11-13H2,1-3H3,(H,19,25)
• InChIKey: ZGJSUHUTMVVFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(morpholin-4-ylmethyl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(morpholin-4-ylmethyl)propanamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(2-methyl-3-morpholin-4-ylpropanoyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1515465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.066346
• LogD (pH = 7.4): -1.4350454
• Log P: -1.0892363
• 摩尔折射率: 113.3263 cm^3
• 极化性: 39.12334 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: -1.64
• LOG S: -1.87
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5