5-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 858340
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(C(=O)N2CC(CN(Cc3cc(n[nH]3)C3CC3)CC2)O)cc(=O)[nH][nH]1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1[nH][nH]c(=O)c1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H22N6O3/c23-12-8-21(7-11-5-13(18-17-11)10-1-2-10)3-4-22(9-12)16(25)14-6-15(24)20-19-14/h5-6,10,12,23H,1-4,7-9H2,(H,17,18)(H2,19,20,24)
• InChIKey: LBWSEQKXXFDPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-{4-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1,2-dihydropyrazol-3-one
• 别名: 5-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}carbonyl)-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.9213104
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.7476087
• LogD (pH = 7.4): -2.6843505
• Log P: -2.688464
• 摩尔折射率: 102.7433 cm^3
• 极化性: 34.35694 Å^3
• 极化表面积: 113.59 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: 4
• Log P: -1.29
• LOG S: -1.93
• 极化表面积: 121.11 Å^2
• 可自由旋转的化学键: 4