N-[2-(dimethylamino)ethyl]-5-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 660240
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nn2c(c1)CN(Cc1cc(O)ccc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1cccc(c1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)7-6-19-18(25)17-11-15-13-22(8-9-23(15)20-17)12-14-4-3-5-16(24)10-14/h3-5,10-11,24H,6-9,12-13H2,1-2H3,(H,19,25)
• InChIKey: AYTRTCWZNGEWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[(3-hydroxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(3-hydroxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.466744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.111959
• LogD (pH = 7.4): -0.15416588
• Log P: 0.73122466
• 摩尔折射率: 109.6283 cm^3
• 极化性: 37.151245 Å^3
• 极化表面积: 73.63 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: -1.02
• LOG S: -1.56
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6