1-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 774549
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCn1c(C2CC2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCn1nccc1C1CC1
• InChI: InChI=1S/C19H25N7/c1-6-20-14-16-13-17(23-25(16)10-1)19-21-8-12-24(19)9-2-11-26-18(5-7-22-26)15-3-4-15/h5,7-8,12-13,15,20H,1-4,6,9-11,14H2
• InChIKey: UNNFXHQFSYJBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8910217
• LogD (pH = 7.4): -0.25277987
• Log P: 1.1965885
• 摩尔折射率: 133.7653 cm^3
• 极化性: 38.789368 Å^3
• 极化表面积: 65.49 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.33
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 6