5-[1-(piperidin-1-yl)ethyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-carboxamide

• ChemBase编号: 643616
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCc1cc2n(n1)CCCNC2)N1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-15(24-9-3-2-4-10-24)18-6-7-19(27-18)20(26)22-13-16-12-17-14-21-8-5-11-25(17)23-16/h6-7,12,15,21H,2-5,8-11,13-14H2,1H3,(H,22,26)
• InChIKey: JCNLEGBNNGFWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-1-yl)ethyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 5-[1-(piperidin-1-yl)ethyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-carboxamide
• 别名: 5-(1-piperidin-1-ylethyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.713323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.548901
• LogD (pH = 7.4): -1.1528159
• Log P: 0.8367377
• 摩尔折射率: 116.4207 cm^3
• 极化性: 40.04762 Å^3
• 极化表面积: 75.33 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: 2
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 5