3-(5-methylthiophen-2-yl)-5-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyrazole

• ChemBase编号: 727593
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n12c(nnc1CCN(C(=O)c1cc(n[nH]1)c1sc(cc1)C)CC2)C(C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H22N6OS/c1-11(2)17-22-21-16-6-7-23(8-9-24(16)17)18(25)14-10-13(19-20-14)15-5-4-12(3)26-15/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
• InChIKey: QVEWZSWRYXFUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-5-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole
• 别名: 3-isopropyl-7-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 8.963458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3253813
• LogD (pH = 7.4): 2.3145535
• Log P: 2.3259766
• 摩尔折射率: 103.5849 cm^3
• 极化性: 38.977085 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.43
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3