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

• ChemBase编号: 655986
• 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)CCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCc1nnc(s1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N6OS/c1-2-5-16-20-21-18(26-16)19-11-14-10-15-12-23(8-4-9-24(15)22-14)17(25)13-6-3-7-13/h10,13H,2-9,11-12H2,1H3,(H,19,21)
• InChIKey: FEYUQAJVRGZGQH-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-propyl-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-propyl-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-propyl-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.750275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6083378
• LogD (pH = 7.4): 1.6083838
• Log P: 1.6083863
• 摩尔折射率: 115.3067 cm^3
• 极化性: 38.428818 Å^3
• 极化表面积: 75.94 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: 1.38
• LOG S: -3.11
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6