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

• ChemBase编号: 844292
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: c1(c2n(c3cc(c4nnc(s4)C)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H19N7S/c1-13-22-23-19(27-13)14-4-2-5-15(10-14)25-9-7-21-18(25)17-11-16-12-20-6-3-8-26(16)24-17/h2,4-5,7,9-11,20H,3,6,8,12H2,1H3
• InChIKey: SLYSMADENCOGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,3,4-thiadiazole
• 别名: 2-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-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): -1.1733736
• LogD (pH = 7.4): 0.41672406
• Log P: 1.8645568
• 摩尔折射率: 148.5348 cm^3
• 极化性: 41.52944 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.68
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3