N-methyl-2-(1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide

• ChemBase编号: 562769
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C(n1nccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1n[nH]c2c1CCCC2)C)n1cccn1
• InChI: InChI=1S/C16H23N5O/c1-3-15(21-10-6-9-17-21)16(22)20(2)11-14-12-7-4-5-8-13(12)18-19-14/h6,9-10,15H,3-5,7-8,11H2,1-2H3,(H,18,19)
• InChIKey: RVINWHAEMOLDAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9370457
• LogD (pH = 7.4): 1.9372594
• Log P: 1.9372622
• 摩尔折射率: 96.971 cm^3
• 极化性: 32.282246 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.88
• LOG S: -3.0
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5