N-methyl-N'-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanediamide

• ChemBase编号: 558316
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC(=O)Nc1c(C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H24N4O2/c1-13-7-3-5-9-15(13)20-18(24)11-19(25)23(2)12-17-14-8-4-6-10-16(14)21-22-17/h3,5,7,9H,4,6,8,10-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: WWYAVKDEXGBDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanediamide
• IUPAC传统名: N-methyl-N'-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanediamide
• 别名: N-methyl-N'-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.129619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5833805
• LogD (pH = 7.4): 2.5834901
• Log P: 2.5834925
• 摩尔折射率: 99.2134 cm^3
• 极化性: 36.591763 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.4
• LOG S: -2.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5