1-(2-methoxyphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 603791
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(ncc(c1)C(=O)NCCc1c2c(n[nH]1)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H23N5O2/c1-27-19-9-5-4-8-18(19)25-13-14(12-22-25)20(26)21-11-10-17-15-6-2-3-7-16(15)23-24-17/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,26)(H,23,24)
• InChIKey: ZWWNRSIMBDVZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.305431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3096116
• LogD (pH = 7.4): 2.3104858
• Log P: 2.3104975
• 摩尔折射率: 104.9593 cm^3
• 极化性: 39.32999 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6