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

• ChemBase编号: 573729
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H21N3O/c22-18(16-11-13-6-7-14(16)10-13)19-8-3-9-21-17-5-2-1-4-15(17)12-20-21/h1-2,4-7,12-14,16H,3,8-11H2,(H,19,22)/t13-,14+,16-/m1/s1
• InChIKey: NLWWQIKJDNHCCR-IJEWVQPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.811402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9191165
• LogD (pH = 7.4): 1.9191303
• Log P: 1.9191304
• 摩尔折射率: 98.5609 cm^3
• 极化性: 34.42567 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.71
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5