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

• ChemBase编号: 356584
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O2/c25-20-16-26-15-19(20)23-8-3-7-22(10-11-23)13-17-4-1-5-18(12-17)14-24-9-2-6-21-24/h1-2,4-6,9,12,19-20,25H,3,7-8,10-11,13-16H2/t19-,20-/m0/s1
• InChIKey: YWYCOUDBFIUOCM-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0264845
• LogD (pH = 7.4): -0.2950275
• Log P: 1.1849867
• 摩尔折射率: 113.7394 cm^3
• 极化性: 39.808334 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.85
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5