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

• ChemBase编号: 365393
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)Cc1nc(sc1)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H23N5O2S/c1-12-19-15(11-26-12)9-18(25)22-6-7-23-16(10-22)8-14(21-23)4-5-17(24)20-13-2-3-13/h8,11,13H,2-7,9-10H2,1H3,(H,20,24)
• InChIKey: CDEYHOSYDDZNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)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): 0.15704653
• LogD (pH = 7.4): 0.15843399
• Log P: 0.15845172
• 摩尔折射率: 109.0977 cm^3
• 极化性: 37.544502 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6