N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 638465
• 分子式: C19H23N7OS
• 平均质量: 397.49722
• 单一同位素质量: 397.16847939
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H23N7OS/c27-18(3-2-14-10-16-11-20-5-1-9-26(16)25-14)23-6-4-15-13-28-19(24-15)17-12-21-7-8-22-17/h7-8,10,12-13,20H,1-6,9,11H2,(H,23,27)
• InChIKey: ARQSNDYOEVDTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.062943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0779536
• LogD (pH = 7.4): -1.4565269
• Log P: -0.18211676
• 摩尔折射率: 127.601 cm^3
• 极化性: 41.524033 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.48
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7