(3R,4S)-4-{4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 566453
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H26N4O4/c1-27-15-5-3-14(4-6-15)16-11-17(22-21-16)20(26)24-8-2-7-23(9-10-24)18-12-28-13-19(18)25/h3-6,11,18-19,25H,2,7-10,12-13H2,1H3,(H,21,22)/t18-,19-/m0/s1
• InChIKey: ZVKRVAJKRGNTOO-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepan-1-yl)tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 9.43188
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1299802
• LogD (pH = 7.4): 0.30385727
• Log P: 0.48883876
• 摩尔折射率: 105.3448 cm^3
• 极化性: 41.40095 Å^3
• 极化表面积: 90.92 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.63
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4