N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 579449
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C18H26N4O2/c1-12-9-10-16(24-12)15(21(2)3)11-19-18(23)17-13-7-5-6-8-14(13)22(4)20-17/h9-10,15H,5-8,11H2,1-4H3,(H,19,23)
• InChIKey: VFVRCDWMPHUVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.289429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07945287
• LogD (pH = 7.4): 1.744365
• Log P: 2.1403131
• 摩尔折射率: 105.9207 cm^3
• 极化性: 35.346348 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.64
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5