N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 431268
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H19N7O2S/c24-15(14-3-2-13(25-14)9-26-16-19-10-20-21-16)18-7-11-6-12-8-17-4-1-5-23(12)22-11/h2-3,6,10,17H,1,4-5,7-9H2,(H,18,24)(H,19,20,21)
• InChIKey: OSVWUJYNDXLZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 9.047642
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5591836
• LogD (pH = 7.4): -1.9444075
• Log P: -1.1609464
• 摩尔折射率: 111.5362 cm^3
• 极化性: 36.878304 Å^3
• 极化表面积: 113.66 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: 6
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.29
• 极化表面积: 113.66 Å^2
• 可自由旋转的化学键: 6