3-[5-(1H-imidazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 447012
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H29N7O/c1-23-9-11-25(12-10-23)19(27)4-3-16-13-17-14-24(7-2-8-26(17)22-16)15-18-20-5-6-21-18/h5-6,13H,2-4,7-12,14-15H2,1H3,(H,20,21)
• InChIKey: VWQPVPKJKSHZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(1H-imidazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 5-(1H-imidazol-2-ylmethyl)-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.618182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6873846
• LogD (pH = 7.4): -1.0050143
• Log P: -0.7261299
• 摩尔折射率: 116.3229 cm^3
• 极化性: 40.20999 Å^3
• 极化表面积: 73.29 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: 1
• Log P: -0.6
• LOG S: -2.71
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5