3-[5-(2-acetamido-3-methylbutanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 445171
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)C(NC(=O)C)C(C)C)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C18H29N5O4/c1-12(2)17(20-13(3)25)18(27)22-7-8-23-15(11-22)10-14(21-23)4-5-16(26)19-6-9-24/h10,12,17,24H,4-9,11H2,1-3H3,(H,19,26)(H,20,25)
• InChIKey: BBIIXYWLHSAKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-acetamido-3-methylbutanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[5-(2-acetamido-3-methylbutanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 3-[5-(N-acetylvalyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.631509
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6483341
• LogD (pH = 7.4): -1.6482891
• Log P: -1.6482862
• 摩尔折射率: 110.4728 cm^3
• 极化性: 38.35952 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.91
• LOG S: -1.65
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 8