(1R,6S)-N-butyl-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 821126
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CC=CC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H26N4O2/c1-2-3-9-19-17(23)13-6-4-5-7-14(13)18(24)22-10-8-15-16(11-22)21-12-20-15/h4-5,12-14H,2-3,6-11H2,1H3,(H,19,23)(H,20,21)/t13-,14+/m1/s1
• InChIKey: AGOZSGAVRDZMPV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-butyl-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: (1R,6S)-N-butyl-6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclohex-3-ene-1-carboxamide
• 别名: (1R*,6S*)-N-butyl-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4445715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.019378258
• LogD (pH = 7.4): 0.5340131
• Log P: 0.5506845
• 摩尔折射率: 93.7532 cm^3
• 极化性: 35.490025 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.85
• LOG S: -2.33
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5