(1R,2R,4R)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 769457
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(C(NC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)C)c([nH]nc1C)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H21N3O/c1-8(14-9(2)17-18-10(14)3)16-15(19)13-7-11-4-5-12(13)6-11/h4-5,8,11-13H,6-7H2,1-3H3,(H,16,19)(H,17,18)/t8?,11-,12+,13-/m1/s1
• InChIKey: NWXFBLZGZHZDPB-VUATXDKYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.864549
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3841579
• LogD (pH = 7.4): 1.3868412
• Log P: 1.3868755
• 摩尔折射率: 76.8354 cm^3
• 极化性: 28.580784 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.1
• LOG S: -3.58
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3