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

• ChemBase编号: 347457
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C(=O)Nc1ccccc1)C
• Canonical SMILES: CN(C(=O)C(=O)Nc1ccccc1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H20N4O2/c1-21(11-15-13-9-5-6-10-14(13)19-20-15)17(23)16(22)18-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: QTXVXBUBOIBDNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.263883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.137324
• LogD (pH = 7.4): 2.137379
• Log P: 2.1374366
• 摩尔折射率: 89.623 cm^3
• 极化性: 32.990185 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.17
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4