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

• ChemBase编号: 836804
• 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)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-7-9-14(10-8-13)20-18(24)11-19(25)23(2)12-17-15-5-3-4-6-16(15)21-22-17/h7-10H,3-6,11-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: XGAGLKPXCJGWFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.155625
• 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: 36.590816 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: 2.05
• LOG S: -3.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5