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

• ChemBase编号: 666905
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(cc(oc1CC)C(=O)NCc1nn2c(c1)CNCCC2)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H29N5O2/c1-2-18-15(14-24-7-3-4-8-24)10-19(27-18)20(26)22-12-16-11-17-13-21-6-5-9-25(17)23-16/h10-11,21H,2-9,12-14H2,1H3,(H,22,26)
• InChIKey: KYFNXSUVURCONN-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.059617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.69057
• LogD (pH = 7.4): -1.2890071
• Log P: 0.7776766
• 摩尔折射率: 117.1971 cm^3
• 极化性: 39.971844 Å^3
• 极化表面积: 75.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 75.33 Å^2