N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 474692
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H22ClN3O3/c1-11-8-13(6-7-15(11)19)25-10-12(23)9-20-18(24)17-14-4-2-3-5-16(14)21-22-17/h6-8,12,23H,2-5,9-10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: GEYJBGZTHWBHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.010083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.085121
• LogD (pH = 7.4): 3.085124
• Log P: 3.0851252
• 摩尔折射率: 97.2229 cm^3
• 极化性: 36.557106 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.91
• LOG S: -4.34
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6