N-cyclopropyl-3-{5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 707040
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)Cc1onc(c1)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-8-16(26-21-12)10-18(25)22-6-7-23-15(11-22)9-14(20-23)4-5-17(24)19-13-2-3-13/h8-9,13H,2-7,10-11H2,1H3,(H,19,24)
• InChIKey: ZOYIEHVUWUUJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59339213
• LogD (pH = 7.4): -0.5933401
• Log P: -0.59333944
• 摩尔折射率: 105.7316 cm^3
• 极化性: 35.764156 Å^3
• 极化表面积: 93.26 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: -1.46
• LOG S: -1.87
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6