1-{1-oxaspiro[4.5]decan-3-yl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 341107
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c2n(C3CC4(OC3)CCCCC4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCC2(CC1)OCC(C2)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H27N5O/c1-2-5-19(6-3-1)12-16(14-25-19)23-10-8-21-18(23)17-11-15-13-20-7-4-9-24(15)22-17/h8,10-11,16,20H,1-7,9,12-14H2
• InChIKey: RHOLRNUOMYWHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxaspiro[4.5]decan-3-yl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{1-oxaspiro[4.5]decan-3-yl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(1-oxaspiro[4.5]dec-3-yl)-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): -1.1710436
• LogD (pH = 7.4): 0.4588129
• Log P: 1.9079828
• 摩尔折射率: 118.0783 cm^3
• 极化性: 38.03494 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.22
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2