5-{[(2,3-dimethoxyphenyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 403313
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1cccc(c1OC)OC)CC2)C
• InChI: InChI=1S/C19H26N4O3/c1-20-19(24)17-14-10-13(8-9-15(14)23(2)22-17)21-11-12-6-5-7-16(25-3)18(12)26-4/h5-7,13,21H,8-11H2,1-4H3,(H,20,24)
• InChIKey: ZJXFKJRVQLCQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-dimethoxyphenyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,3-dimethoxyphenyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,3-dimethoxybenzyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.193214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5214334
• LogD (pH = 7.4): 0.058542285
• Log P: 1.4257311
• 摩尔折射率: 111.7188 cm^3
• 极化性: 38.072258 Å^3
• 极化表面积: 77.41 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.35
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4