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

• ChemBase编号: 343527
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(nn(c1CCC(C2)N(CCOC)C)C)C(=O)NCc1sccc1
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C18H26N4O2S/c1-21(8-9-24-3)13-6-7-16-15(11-13)17(20-22(16)2)18(23)19-12-14-5-4-10-25-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: DAFIPFLPIOREQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.12591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9526991
• LogD (pH = 7.4): 0.7818327
• Log P: 1.9900274
• 摩尔折射率: 112.0205 cm^3
• 极化性: 37.91812 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.37
• LOG S: -4.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6