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

• ChemBase编号: 689060
• 分子式: C15H22N6OS2
• 平均质量: 366.50478
• 单一同位素质量: 366.12965135
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H22N6OS2/c1-11-18-19-15(24-11)23-8-6-17-14(22)4-3-12-9-13-10-16-5-2-7-21(13)20-12/h9,16H,2-8,10H2,1H3,(H,17,22)
• InChIKey: HRGPVSJHERSWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]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: 14.88071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0023682
• LogD (pH = 7.4): -1.3809397
• Log P: -0.1065296
• 摩尔折射率: 109.4833 cm^3
• 极化性: 37.03696 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.21
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7