4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[2-(1H-pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 503370
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C19H25N5O3/c25-18-14-27-13-17(18)22-8-4-9-23(12-11-22)19(26)21-15-5-1-2-6-16(15)24-10-3-7-20-24/h1-3,5-7,10,17-18,25H,4,8-9,11-14H2,(H,21,26)/t17-,18-/m0/s1
• InChIKey: BGTRCGLTVAIRLK-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[2-(1H-pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[2-(pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-[2-(1H-pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.452426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3143483
• LogD (pH = 7.4): 0.25372282
• Log P: 0.5285923
• 摩尔折射率: 103.3755 cm^3
• 极化性: 39.54738 Å^3
• 极化表面积: 82.86 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: 1.53
• LOG S: -3.21
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3