3-{5-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide

• ChemBase编号: 759778
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H25N7O2/c1-12-8-16(19)25(21-12)11-18(27)23-6-7-24-15(10-23)9-14(22-24)4-5-17(26)20-13-2-3-13/h8-9,13H,2-7,10-11,19H2,1H3,(H,20,26)
• InChIKey: KYFOIQKLMMDADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 111.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.92

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.183014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3723216
• LogD (pH = 7.4): -1.3497217
• Log P: -1.3494258
• 摩尔折射率: 122.0462 cm^3
• 极化性: 37.71036 Å^3
• 极化表面积: 111.07 Å^2