2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 757980
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1cccnc1)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N5O2/c27-20(15-26-21(28)18-7-1-2-8-19(18)24-26)25(13-16-5-3-9-22-11-16)14-17-6-4-10-23-12-17/h1-12,24H,13-15H2
• InChIKey: GMUXMFMYEYEZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-oxo-1H-indazol-2-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8138562
• LogD (pH = 7.4): 1.95554
• Log P: 1.9585136
• 摩尔折射率: 106.2673 cm^3
• 极化性: 39.530094 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.26
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6