N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 417000
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-12-10-13(2)21-19(25-3)15(12)11-20-18(24)9-8-17-14-6-4-5-7-16(14)22-23-17/h10H,4-9,11H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: HDYSCZLPNMPXDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.168776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4277053
• LogD (pH = 7.4): 2.4547668
• Log P: 2.4551225
• 摩尔折射率: 98.3279 cm^3
• 极化性: 36.93791 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.3
• LOG S: -3.66
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6