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

• ChemBase编号: 544677
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1occc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1ccco1)CC
• InChI: InChI=1S/C16H22N4O2/c1-3-20-14-7-6-11(18-10-12-5-4-8-22-12)9-13(14)15(19-20)16(21)17-2/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3,(H,17,21)
• InChIKey: BBFKTMSPZKOSPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4448128
• LogD (pH = 7.4): 0.2827738
• Log P: 1.1581283
• 摩尔折射率: 95.9319 cm^3
• 极化性: 31.747438 Å^3
• 极化表面积: 72.09 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 4