N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase编号: 485636
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCc1oc(c2sccc2)cc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-19(7-5-16-4-6-17(25-16)18-3-1-10-26-18)21-12-14-11-15-13-20-8-2-9-23(15)22-14/h1,3-4,6,10-11,20H,2,5,7-9,12-13H2,(H,21,24)
• InChIKey: BPSNNZCZCYMRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-[5-(2-thienyl)-2-furyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.082377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5639694
• LogD (pH = 7.4): 0.06452469
• Log P: 1.3215997
• 摩尔折射率: 112.1497 cm^3
• 极化性: 39.864864 Å^3
• 极化表面积: 72.09 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: 2
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 6