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

• ChemBase编号: 352823
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: O=C(NCc1cccnc1n1cncn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N8O/c27-17(5-4-15-9-16-11-19-6-2-8-25(16)24-15)22-10-14-3-1-7-21-18(14)26-13-20-12-23-26/h1,3,7,9,12-13,19H,2,4-6,8,10-11H2,(H,22,27)
• InChIKey: MFTNXJVFPOWGLZ-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-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.986962
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2545109
• LogD (pH = 7.4): -1.6329972
• Log P: -0.35858592
• 摩尔折射率: 113.492 cm^3
• 极化性: 38.035667 Å^3
• 极化表面积: 102.55 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: 2
• Log P: -2.04
• LOG S: -1.44
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6