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

• ChemBase编号: 695202
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c12c(nn(c1CCC(C2)N(CCO)C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O2/c1-23(9-10-25)15-7-8-17-16(11-15)18(22-24(17)2)19(26)21-12-13-3-5-14(20)6-4-13/h3-6,15,25H,7-12H2,1-2H3,(H,21,26)
• InChIKey: QMDZBXTZXUHTKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4153737
• LogD (pH = 7.4): 0.30302942
• Log P: 1.5767214
• 摩尔折射率: 110.5958 cm^3
• 极化性: 37.017467 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.78
• LOG S: -3.86
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6