N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(propan-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase编号: 387766
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c12n(nc(c1)CNc1sc(nn1)C(C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1nnc(s1)C(C)C)C1CCC1
• InChI: InChI=1S/C18H26N6OS/c1-12(2)16-20-21-18(26-16)19-10-14-9-15-11-23(7-4-8-24(15)22-14)17(25)13-5-3-6-13/h9,12-13H,3-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: SCMWROBQKDTIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(propan-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-isopropyl-1,3,4-thiadiazol-2-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-isopropyl-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.7029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7067583
• LogD (pH = 7.4): 1.7068012
• Log P: 1.7068039
• 摩尔折射率: 115.2802 cm^3
• 极化性: 38.42895 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5