(3R,4S)-4-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 663871
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C19H24N4O3/c24-18-13-26-12-17(18)22-8-1-9-23(11-10-22)19(25)15-4-2-14(3-5-15)16-6-7-20-21-16/h2-7,17-18,24H,1,8-13H2,(H,20,21)/t17-,18-/m0/s1
• InChIKey: LJSHWSHURBIRSA-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.704266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9779087
• LogD (pH = 7.4): 0.5131438
• Log P: 0.7265089
• 摩尔折射率: 99.0041 cm^3
• 极化性: 38.869534 Å^3
• 极化表面积: 81.69 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: 0.63
• LOG S: -2.34
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3