3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]propanamide

• ChemBase编号: 601964
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cncn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H21N7O/c26-18(7-4-15-10-17-11-19-8-1-9-24(17)23-15)22-14-2-5-16(6-3-14)25-13-20-12-21-25/h2-3,5-6,10,12-13,19H,1,4,7-9,11H2,(H,22,26)
• InChIKey: PYMHJZPMPGGWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
• 别名: 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.26794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3382094
• LogD (pH = 7.4): -0.71668684
• Log P: 0.5577243
• 摩尔折射率: 112.2812 cm^3
• 极化性: 37.724693 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.95
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5