N-(1-methyl-1H-indazol-5-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase编号: 573482
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1n(c2c(c1)cc(NC(=O)c1cc(CN3CC=CCC3)ccc1)cc2)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC=CC1)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C21H22N4O/c1-24-20-9-8-19(13-18(20)14-22-24)23-21(26)17-7-5-6-16(12-17)15-25-10-3-2-4-11-25/h2-3,5-9,12-14H,4,10-11,15H2,1H3,(H,23,26)
• InChIKey: QPJZTDFWOILLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-5-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-(1-methylindazol-5-yl)benzamide
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-(1-methyl-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.4670725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93365425
• LogD (pH = 7.4): 2.633744
• Log P: 3.0976171
• 摩尔折射率: 118.4699 cm^3
• 极化性: 40.649395 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.67
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4