(3R,4S)-4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 511182
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C21H30N4O2/c1-16-11-17(2)25(22-16)19-6-3-5-18(12-19)13-23-7-4-8-24(10-9-23)20-14-27-15-21(20)26/h3,5-6,11-12,20-21,26H,4,7-10,13-15H2,1-2H3/t20-,21-/m0/s1
• InChIKey: RRMSGOJMFWQFHX-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7992617
• LogD (pH = 7.4): -0.080681965
• Log P: 1.4494035
• 摩尔折射率: 108.3263 cm^3
• 极化性: 42.252583 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: 2.49
• LOG S: -3.02
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4