1-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 780324
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(Cc2nn3c(c2)CNCCC3)CC1
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)Cc1nn3c(c1)CNCCC3)cccc2
• InChI: InChI=1S/C20H26N6O/c27-20-22-18-4-1-2-5-19(18)26(20)16-6-10-24(11-7-16)14-15-12-17-13-21-8-3-9-25(17)23-15/h1-2,4-5,12,16,21H,3,6-11,13-14H2,(H,22,27)
• InChIKey: COFKHWMYFBHDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.781149
• LogD (pH = 7.4): -0.461921
• Log P: 0.8178047
• 摩尔折射率: 117.5775 cm^3
• 极化性: 40.086636 Å^3
• 极化表面积: 65.43 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: 1.39
• LOG S: -3.06
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 3