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

• ChemBase编号: 429114
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1n1cccn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O/c26-19(8-7-15-13-16-14-20-9-3-11-24(16)23-15)22-17-5-1-2-6-18(17)25-12-4-10-21-25/h1-2,4-6,10,12-13,20H,3,7-9,11,14H2,(H,22,26)
• InChIKey: QTAUVXFZCNGHFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.651647
• LogD (pH = 7.4): -0.0301669
• Log P: 1.244244
• 摩尔折射率: 113.1071 cm^3
• 极化性: 38.609753 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5