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

• ChemBase编号: 560758
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1n2c(cc1CN1CC(Cn3nccc3)OCCC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H26N6O/c1-4-18-11-16-10-15(20-23(16)8-1)12-21-6-3-9-24-17(13-21)14-22-7-2-5-19-22/h2,5,7,10,17-18H,1,3-4,6,8-9,11-14H2
• InChIKey: FZFJSIKEIMRMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-oxazepane
• 别名: 2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-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): -4.3269577
• LogD (pH = 7.4): -1.4435878
• Log P: -0.07843343
• 摩尔折射率: 115.6063 cm^3
• 极化性: 35.92121 Å^3
• 极化表面积: 60.14 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.95
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4