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

• ChemBase编号: 831096
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: CCC(n1ncc(c1NC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C)CC
• InChI: InChI=1S/C17H25N3O/c1-4-14(5-2)20-16(11(3)10-18-20)19-17(21)15-9-12-6-7-13(15)8-12/h6-7,10,12-15H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,13+,15-/m1/s1
• InChIKey: GQODUNGCXWSQLE-VNHYZAJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.014705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4772184
• LogD (pH = 7.4): 3.4772797
• Log P: 3.4772806
• 摩尔折射率: 97.3471 cm^3
• 极化性: 32.25826 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.43
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5