3-(1H-pyrazol-1-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

• ChemBase编号: 621838
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H23N5O/c26-20(16-6-3-5-15(13-16)14-25-12-4-10-22-25)21-11-9-19-17-7-1-2-8-18(17)23-24-19/h3-6,10,12-13H,1-2,7-9,11,14H2,(H,21,26)(H,23,24)
• InChIKey: RRXISLOZOCGPFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8821945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5336792
• LogD (pH = 7.4): 2.5346708
• Log P: 2.5346835
• 摩尔折射率: 113.6504 cm^3
• 极化性: 37.884457 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6