1-(furan-3-ylmethyl)-4-(1-methyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 401542
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(C(=O)N2CC(CN(Cc3cocc3)CC2)O)cn(nc1)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnn(c1)C)Cc1cocc1
• InChI: InChI=1S/C15H20N4O3/c1-17-8-13(6-16-17)15(21)19-4-3-18(9-14(20)10-19)7-12-2-5-22-11-12/h2,5-6,8,11,14,20H,3-4,7,9-10H2,1H3
• InChIKey: DNZQEHSSVRLDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-(1-methyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-(1-methylpyrazole-4-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(3-furylmethyl)-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5289638
• LogD (pH = 7.4): -0.31480253
• Log P: -0.21939842
• 摩尔折射率: 92.9718 cm^3
• 极化性: 30.715471 Å^3
• 极化表面积: 74.74 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: -1.18
• LOG S: -1.72
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3