4-(propan-2-yl)-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,3-thiadiazole

• ChemBase编号: 718612
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(nns2)C(C)C)ccn1
• Canonical SMILES: CC(c1nnsc1Cn1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C16H21N7S/c1-11(2)15-14(24-21-19-15)10-22-7-5-18-16(22)13-8-12-9-17-4-3-6-23(12)20-13/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3
• InChIKey: NPNWTUSBOUDZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-isopropyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,3-thiadiazole
• 别名: 2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9749147
• LogD (pH = 7.4): 0.6550871
• Log P: 2.1042597
• 摩尔折射率: 116.052 cm^3
• 极化性: 36.042583 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.1
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4