5-[(2-methoxyethyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 701910
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCOC)C(=O)NCc1sccc1
• Canonical SMILES: COCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H24N4O2S/c1-21-15-6-5-12(18-7-8-23-2)10-14(15)16(20-21)17(22)19-11-13-4-3-9-24-13/h3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: ADKOAVLYUPIQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyethyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(2-methoxyethyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-methoxyethyl)amino]-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4717791
• LogD (pH = 7.4): -0.07250949
• Log P: 1.6069795
• 摩尔折射率: 106.7258 cm^3
• 极化性: 36.08339 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -4.1
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6