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

• ChemBase编号: 356169
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n[nH]c2c1CCCC2)CN(CC(=O)NC(c1ccc(cc1)C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)CC(=O)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C20H28N4O/c1-14-8-10-16(11-9-14)15(2)21-20(25)13-24(3)12-19-17-6-4-5-7-18(17)22-23-19/h8-11,15H,4-7,12-13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: CMLONKCXXIIVKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6085274
• LogD (pH = 7.4): 3.0557415
• Log P: 3.0658326
• 摩尔折射率: 102.1557 cm^3
• 极化性: 38.755665 Å^3
• 极化表面积: 61.02 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: 3.08
• LOG S: -4.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6