5-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 830434
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c12c(n[nH]c1CCN(C2)CC1[C@@H]2C=C[C@H](C1)C2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)CC1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C21H25N3O/c1-25-20-5-3-2-4-17(20)21-18-13-24(9-8-19(18)22-23-21)12-16-11-14-6-7-15(16)10-14/h2-7,14-16H,8-13H2,1H3,(H,22,23)/t14-,15+,16?/m0/s1
• InChIKey: JSYHVEIWFWCRKC-QMRHZFGWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.174857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5343948
• LogD (pH = 7.4): 2.3067334
• Log P: 3.2435243
• 摩尔折射率: 102.3686 cm^3
• 极化性: 39.924393 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.73
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4