3-cyclobutyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 864915
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nn2c(c1)CNCCC2)C1CCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H26N6/c1-3-13(4-1)18-16-12-23(8-5-17(16)20-21-18)11-14-9-15-10-19-6-2-7-24(15)22-14/h9,13,19H,1-8,10-12H2,(H,20,21)
• InChIKey: KQRXCTRRTROSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclobutyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 2-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.696414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.441775
• LogD (pH = 7.4): -0.48384333
• Log P: 0.9063396
• 摩尔折射率: 107.193 cm^3
• 极化性: 36.252655 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -0.97
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3