N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 653324
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(s1)C)C1CCC1
• InChI: InChI=1S/C19H24N4O2S/c1-13-6-7-17(26-13)18(24)20-11-15-10-16-12-22(8-3-9-23(16)21-15)19(25)14-4-2-5-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: NVRMQIKZYFMMRV-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-methylthiophene-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.376618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0411727
• LogD (pH = 7.4): 2.0412009
• Log P: 2.0412014
• 摩尔折射率: 112.5611 cm^3
• 极化性: 38.196686 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4