(1R,2S)-N-butyl-2-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}cyclohexane-1-carboxamide

• ChemBase编号: 678618
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c12c(=O)[nH][nH]c1CCN(C(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1)CC2
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C19H30N4O3/c1-2-3-10-20-17(24)13-6-4-5-7-14(13)19(26)23-11-8-15-16(9-12-23)21-22-18(15)25/h13-14H,2-12H2,1H3,(H,20,24)(H2,21,22,25)/t13-,14+/m1/s1
• InChIKey: OBOWHGREIYKVCM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-butyl-2-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-butyl-2-{3-oxo-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-butyl-2-[(3-oxo-2,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-6(1H)-yl)carbonyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.123724
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34282726
• LogD (pH = 7.4): 0.34275797
• Log P: 0.3428307
• 摩尔折射率: 110.5279 cm^3
• 极化性: 38.093582 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.44
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5