5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 556907
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H23N5O/c27-21(22-8-7-16-10-14-5-6-15(16)9-14)19-11-17(24-25-19)12-26-13-23-18-3-1-2-4-20(18)26/h1-6,11,13-16H,7-10,12H2,(H,22,27)(H,24,25)/t14-,15+,16-/m1/s1
• InChIKey: IZUAJICOLDFTDJ-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.628525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3914926
• LogD (pH = 7.4): 2.6470335
• Log P: 2.6767251
• 摩尔折射率: 105.8794 cm^3
• 极化性: 40.52556 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6