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

• ChemBase编号: 451095
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2CN(CCOC2)C)ccn1
• Canonical SMILES: CN1CCOCC(C1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H26N6O/c1-21-7-8-24-13-14(11-21)12-22-6-4-19-17(22)16-9-15-10-18-3-2-5-23(15)20-16/h4,6,9,14,18H,2-3,5,7-8,10-13H2,1H3
• InChIKey: MUTNYCSCPPCPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,4-oxazepane
• IUPAC传统名: 4-methyl-6-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,4-oxazepane
• 别名: 2-{1-[(4-methyl-1,4-oxazepan-6-yl)methyl]-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): -5.986499
• LogD (pH = 7.4): -2.7068286
• Log P: 0.13764715
• 摩尔折射率: 115.2154 cm^3
• 极化性: 36.607735 Å^3
• 极化表面积: 60.14 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: -0.46
• LOG S: -1.52
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 3