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

• ChemBase编号: 532273
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2OCCOC2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CC1COCCO1
• InChI: InChI=1S/C15H21N5O2/c1-2-16-9-12-8-14(18-20(12)4-1)15-17-3-5-19(15)10-13-11-21-6-7-22-13/h3,5,8,13,16H,1-2,4,6-7,9-11H2
• InChIKey: FMJNFYTYUZVAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(1,4-dioxan-2-ylmethyl)-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): -3.0056274
• LogD (pH = 7.4): -1.371277
• Log P: 0.07800835
• 摩尔折射率: 103.3526 cm^3
• 极化性: 32.10386 Å^3
• 极化表面积: 66.13 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: -1.51
• LOG S: -0.42
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 3