1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyrazin-2-yl)-1,4-diazepan-6-ol

• ChemBase编号: 330784
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CN(c2nccnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cnccn1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H20N6O2/c23-11-9-21(14-8-17-4-5-18-14)6-7-22(10-11)16(24)15-12-2-1-3-13(12)19-20-15/h4-5,8,11,23H,1-3,6-7,9-10H2,(H,19,20)
• InChIKey: LRURTESFYKQFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyrazin-2-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyrazin-2-yl)-1,4-diazepan-6-ol
• 别名: 1-pyrazin-2-yl-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.822616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9457394E-5
• LogD (pH = 7.4): 6.77559E-5
• Log P: 6.9286E-5
• 摩尔折射率: 89.6687 cm^3
• 极化性: 32.732166 Å^3
• 极化表面积: 98.24 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: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.5
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 2