2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 454806
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc2c(s1)CCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H24N6S/c1-2-5-17-15(4-1)22-18(26-17)6-10-24-11-8-21-19(24)16-12-14-13-20-7-3-9-25(14)23-16/h8,11-12,20H,1-7,9-10,13H2
• InChIKey: PRRHICVDONWAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6560948
• LogD (pH = 7.4): 0.98635393
• Log P: 2.435772
• 摩尔折射率: 124.4083 cm^3
• 极化性: 39.67273 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4