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

• ChemBase编号: 472240
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c1(c2n(C3CCN(Cc4sccc4)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H26N6S/c1-3-18(27-12-1)15-24-9-4-16(5-10-24)25-11-7-22-20(25)19-13-17-14-21-6-2-8-26(17)23-19/h1,3,7,11-13,16,21H,2,4-6,8-10,14-15H2
• InChIKey: AGCFTNKVWLRENE-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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperidine
• 别名: 2-{1-[1-(2-thienylmethyl)-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): -4.3103533
• LogD (pH = 7.4): -1.1295984
• Log P: 1.9478779
• 摩尔折射率: 130.518 cm^3
• 极化性: 42.317135 Å^3
• 极化表面积: 50.91 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: 0.48
• LOG S: -1.39
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4