2-methoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 724409
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1n2c(cc1CN1CCN(C(=O)COC)CCC1)CNCC2
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H25N5O2/c1-22-12-15(21)19-5-2-4-18(7-8-19)11-13-9-14-10-16-3-6-20(14)17-13/h9,16H,2-8,10-12H2,1H3
• InChIKey: IIEOCVBMACGTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)ethanone
• 别名: 2-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• LogD (pH = 5.5): -4.196328
• LogD (pH = 7.4): -1.7650739
• Log P: -1.3093483
• 摩尔折射率: 95.7785 cm^3
• 极化性: 32.66374 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.82484
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -1.58
• LOG S: -1.4
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1