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

• ChemBase编号: 499011
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H25FN4O2/c20-16-4-1-3-14(9-16)19-15(10-21-22-19)11-23-5-2-6-24(8-7-23)17-12-26-13-18(17)25/h1,3-4,9-10,17-18,25H,2,5-8,11-13H2,(H,21,22)/t17-,18-/m0/s1
• InChIKey: OKHPMNSNIDRFEG-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6604661
• LogD (pH = 7.4): 0.09001718
• Log P: 1.5126152
• 摩尔折射率: 98.8914 cm^3
• 极化性: 39.05509 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 1.71
• LOG S: -2.28
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4