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

• ChemBase编号: 382732
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)COC3)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H23FN4O3/c20-14-4-1-3-13(9-14)18-15(10-21-22-18)19(26)24-6-2-5-23(7-8-24)16-11-27-12-17(16)25/h1,3-4,9-10,16-17,25H,2,5-8,11-12H2,(H,21,22)/t16-,17-/m0/s1
• InChIKey: PHUFTQRQBJYZMI-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.54981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9292206
• LogD (pH = 7.4): 0.61504936
• Log P: 0.86921084
• 摩尔折射率: 99.2205 cm^3
• 极化性: 38.56367 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: 0.88
• LOG S: -2.68
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3