1-ethyl-N-methyl-5-{[(3-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 562799
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(ccc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1cccc(c1)C)CC
• InChI: InChI=1S/C19H26N4O/c1-4-23-17-9-8-15(11-16(17)18(22-23)19(24)20-3)21-12-14-7-5-6-13(2)10-14/h5-7,10,15,21H,4,8-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: HDLNLIBXVXALQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-{[(3-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-{[(3-methylphenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-methyl-5-[(3-methylbenzyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.18736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.55771977
• LogD (pH = 7.4): 0.55739003
• Log P: 2.6113029
• 摩尔折射率: 108.5822 cm^3
• 极化性: 36.625515 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.61
• LOG S: -4.48
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4