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

• ChemBase编号: 562067
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H26N4O3/c25-19-15-27-14-18(19)22-7-3-8-23(11-10-22)20(26)17-5-1-4-16(12-17)13-24-9-2-6-21-24/h1-2,4-6,9,12,18-19,25H,3,7-8,10-11,13-15H2/t18-,19-/m0/s1
• InChIKey: BVLHYWWNALEYKY-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1914921
• LogD (pH = 7.4): 0.3164428
• Log P: 0.5415824
• 摩尔折射率: 114.0685 cm^3
• 极化性: 39.291054 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 0.29
• LOG S: -3.46
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4