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

• ChemBase编号: 593287
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N7O/c27-19(6-5-17-10-18-11-20-7-2-8-26(18)24-17)23-16-4-1-3-15(9-16)12-25-14-21-13-22-25/h1,3-4,9-10,13-14,20H,2,5-8,11-12H2,(H,23,27)
• InChIKey: VQSVSUAZAJRLDI-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-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
• 别名: 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.095377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2718194
• LogD (pH = 7.4): -0.6501737
• Log P: 0.62423897
• 摩尔折射率: 127.4355 cm^3
• 极化性: 38.818794 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.88
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6