2-[(3-methoxyphenyl)amino]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide

• ChemBase编号: 367837
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C(Nc1cc(OC)ccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1n[nH]c2c1CCCC2)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O2/c1-4-17(21-14-8-7-9-15(12-14)26-3)20(25)24(2)13-19-16-10-5-6-11-18(16)22-23-19/h7-9,12,17,21H,4-6,10-11,13H2,1-3H3,(H,22,23)
• InChIKey: QAIIGUQBCMJCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.421086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8242283
• LogD (pH = 7.4): 2.8245056
• Log P: 2.824509
• 摩尔折射率: 104.7246 cm^3
• 极化性: 39.124664 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7