5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole

• ChemBase编号: 366354
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N5OS/c1-11-3-4-15(23-11)13-7-14(19-18-13)16(22)20-5-2-6-21-10-17-8-12(21)9-20/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,18,19)
• InChIKey: YTCRMPBVPQVIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.960121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1143751
• LogD (pH = 7.4): 1.5456178
• Log P: 1.589623
• 摩尔折射率: 90.4431 cm^3
• 极化性: 34.402306 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.97
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2