2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 817315
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-23(2)18(13-8-10-14(20)11-9-13)19(25)24(3)12-17-15-6-4-5-7-16(15)21-22-17/h8-11,18H,4-7,12H2,1-3H3,(H,21,22)
• InChIKey: YXQBUAQTRDBDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.421132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1468616
• LogD (pH = 7.4): 2.550635
• Log P: 2.7141705
• 摩尔折射率: 97.5541 cm^3
• 极化性: 36.648335 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5