N-(2-hydroxyethyl)-3-{5-[(trimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 415765
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c(n(nc1C)C)C)CN1Cc2n(nc(c2)CCC(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H28N6O2/c1-13-17(14(2)22(3)20-13)12-23-7-8-24-16(11-23)10-15(21-24)4-5-18(26)19-6-9-25/h10,25H,4-9,11-12H2,1-3H3,(H,19,26)
• InChIKey: PVDZHCLNSMHHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[(trimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[(trimethylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.130753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2143664
• LogD (pH = 7.4): -0.8771571
• Log P: -0.74289215
• 摩尔折射率: 123.1658 cm^3
• 极化性: 37.96294 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.74
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 7