5-(2-methoxyphenoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 653345
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H21N5O3/c1-26-17-4-2-3-5-18(17)27-11-14-9-16(24-22-14)19(25)21-13-6-7-15-12(8-13)10-20-23-15/h2-5,9-10,13H,6-8,11H2,1H3,(H,20,23)(H,21,25)(H,22,24)
• InChIKey: OGQNCXCMSOAHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.109665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6921445
• LogD (pH = 7.4): 1.6841772
• Log P: 1.6923645
• 摩尔折射率: 101.4323 cm^3
• 极化性: 37.679317 Å^3
• 极化表面积: 104.92 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: 5
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.51
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 6