N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 551071
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H26N4O/c1-13-6-5-11-20-18(13)12-14(2)21-19(24)10-9-17-15-7-3-4-8-16(15)22-23-17/h5-6,11,14H,3-4,7-10,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: KCLNYRLHALOGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.357326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4918563
• LogD (pH = 7.4): 2.6200988
• Log P: 2.6220257
• 摩尔折射率: 95.5557 cm^3
• 极化性: 36.329685 Å^3
• 极化表面积: 70.67 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: 1.36
• LOG S: -1.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6