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

• ChemBase编号: 784629
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1sc(nn1)OC)CC2
• Canonical SMILES: COc1nnc(s1)CN1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C16H22N6O2S/c1-24-16-19-18-15(25-16)10-21-6-7-22-13(9-21)8-12(20-22)4-5-14(23)17-11-2-3-11/h8,11H,2-7,9-10H2,1H3,(H,17,23)
• InChIKey: GQZZMXMYZHCZNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.209769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.01905424
• LogD (pH = 7.4): 0.028650384
• Log P: 0.028774118
• 摩尔折射率: 106.0348 cm^3
• 极化性: 35.880383 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.12
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7