4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 348088
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H29N3O2/c1-21(2,26)13-12-15-8-10-16(11-9-15)20(25)24(3)14-19-17-6-4-5-7-18(17)22-23-19/h8-11,26H,4-7,12-14H2,1-3H3,(H,22,23)
• InChIKey: JRMMBCWJEDHNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.101708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.260635
• LogD (pH = 7.4): 3.2607455
• Log P: 3.260747
• 摩尔折射率: 105.4502 cm^3
• 极化性: 39.470287 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6