N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 451633
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C19H22N6O3/c1-12-4-5-18(28-12)16-9-17(22-21-16)19(27)20-10-14-8-15-11-24(13(2)26)6-3-7-25(15)23-14/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,27)(H,21,22)
• InChIKey: VPYSTKKHHTXYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.689933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22514026
• LogD (pH = 7.4): -0.24601726
• Log P: -0.22483696
• 摩尔折射率: 114.4844 cm^3
• 极化性: 39.368248 Å^3
• 极化表面积: 109.05 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.98
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 4