5-(diethylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 860284
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(nn(c1CCC(C2)N(CC)CC)C)C(=O)NCc1sccc1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC
• InChI: InChI=1S/C18H26N4OS/c1-4-22(5-2)13-8-9-16-15(11-13)17(20-21(16)3)18(23)19-12-14-7-6-10-24-14/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: NNWURJRLHLGTSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.44
• 极化表面积: 50.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.125912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6160149
• LogD (pH = 7.4): 0.7211382
• Log P: 2.750619
• 摩尔折射率: 110.4742 cm^3
• 极化性: 37.20543 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6