N-[(4-fluorophenyl)methyl]-5-[(2-hydroxyethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 684635
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCO)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: OCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c1-23-16-7-6-14(20-8-9-24)10-15(16)17(22-23)18(25)21-11-12-2-4-13(19)5-3-12/h2-5,14,20,24H,6-11H2,1H3,(H,21,25)
• InChIKey: OIYONQXLTOECFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-[(2-hydroxyethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-[(2-hydroxyethyl)amino]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-5-[(2-hydroxyethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.25215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9067242
• LogD (pH = 7.4): -0.5555277
• Log P: 1.1936735
• 摩尔折射率: 105.3011 cm^3
• 极化性: 35.18475 Å^3
• 极化表面积: 79.18 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: 1.19
• LOG S: -3.78
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6