(1R,2S)-N-butyl-2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase编号: 491490
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1(C2CN(C(=O)[C@@H]3[C@H](C(=O)NCCCC)CCCC3)C2)nc(cc1C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H32N4O2/c1-4-5-10-21-19(25)17-8-6-7-9-18(17)20(26)23-12-16(13-23)24-15(3)11-14(2)22-24/h11,16-18H,4-10,12-13H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: CIGWOKPBZQRCOO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-butyl-2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-butyl-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.499744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9400017
• LogD (pH = 7.4): 1.9426636
• Log P: 1.9426975
• 摩尔折射率: 112.7287 cm^3
• 极化性: 39.25143 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6