1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(morpholine-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 511245
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(N1CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O)N1CCOCC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)N1CCOCC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H27N5O3/c23-15-11-20(10-14-9-16(19-18-14)13-1-2-13)3-4-22(12-15)17(24)21-5-7-25-8-6-21/h9,13,15,23H,1-8,10-12H2,(H,18,19)
• InChIKey: PZJJNCHWIDLABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(morpholine-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(morpholin-4-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.1704445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4271547
• LogD (pH = 7.4): -0.640383
• Log P: -0.6110208
• 摩尔折射率: 93.9847 cm^3
• 极化性: 35.88904 Å^3
• 极化表面积: 84.93 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: 2
• Log P: -0.36
• LOG S: -2.75
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 3