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

• ChemBase编号: 345206
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c12n(nc(c1)CNC(=O)COCC1OCCCC1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)COCC1CCCCO1
• InChI: InChI=1S/C18H29N5O4/c1-21(2)18(25)22-6-7-23-15(11-22)9-14(20-23)10-19-17(24)13-26-12-16-5-3-4-8-27-16/h9,16H,3-8,10-13H2,1-2H3,(H,19,24)
• InChIKey: NOSRLMPCHPQOGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.221609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8532248
• LogD (pH = 7.4): -0.8531981
• Log P: -0.85319716
• 摩尔折射率: 110.858 cm^3
• 极化性: 38.323433 Å^3
• 极化表面积: 88.93 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: 1
• Log P: -1.15
• LOG S: -2.29
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6