4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-1-(thian-4-yl)piperidine

• ChemBase编号: 738828
• 分子式: C20H30N6S
• 平均质量: 386.5574
• 单一同位素质量: 386.22526599
• SMILES: c1(c2n(C3CCN(CC3)C3CCSCC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H30N6S/c1-6-21-15-18-14-19(23-26(18)8-1)20-22-7-11-25(20)17-2-9-24(10-3-17)16-4-12-27-13-5-16/h7,11,14,16-17,21H,1-6,8-10,12-13,15H2
• InChIKey: GQAOGHJHXCQYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-1-(thian-4-yl)piperidine
• IUPAC传统名: 4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-1-(thian-4-yl)piperidine
• 别名: 2-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-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): -5.3471923
• LogD (pH = 7.4): -2.8699079
• Log P: 1.1631836
• 摩尔折射率: 133.4686 cm^3
• 极化性: 43.77664 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.4
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 3