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

• ChemBase编号: 792366
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1(ncc(c1)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H25ClN4O2/c20-16-3-1-4-17(9-16)24-12-15(10-21-24)11-22-5-2-6-23(8-7-22)18-13-26-14-19(18)25/h1,3-4,9-10,12,18-19,25H,2,5-8,11,13-14H2/t18-,19-/m0/s1
• InChIKey: SUJUGROYFORNMM-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1714984
• LogD (pH = 7.4): 0.6178627
• Log P: 1.7225168
• 摩尔折射率: 103.3899 cm^3
• 极化性: 40.590954 Å^3
• 极化表面积: 53.76 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: 2.17
• LOG S: -2.79
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4