N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 737795
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C17H27N5O3/c1-20-16(9-13(19-20)12-3-4-12)18-17(24)22-6-2-5-21(7-8-22)14-10-25-11-15(14)23/h9,12,14-15,23H,2-8,10-11H2,1H3,(H,18,24)/t14-,15-/m0/s1
• InChIKey: MLFKBDONHLARDB-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.120442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9912342
• LogD (pH = 7.4): -0.4132065
• Log P: -0.12890877
• 摩尔折射率: 105.1612 cm^3
• 极化性: 35.804657 Å^3
• 极化表面积: 82.86 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: 0.87
• LOG S: -2.49
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3