1-methyl-5-{[(5-methylfuran-2-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 692977
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1oc(cc1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-16-8-10-19(29-16)15-25-18-9-11-21-20(14-18)22(26-27(21)2)23(28)24-13-12-17-6-4-3-5-7-17/h3-8,10,18,25H,9,11-15H2,1-2H3,(H,24,28)
• InChIKey: PRQQETIMJIRFKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3703006
• LogD (pH = 7.4): 2.0918438
• Log P: 3.014016
• 摩尔折射率: 125.7006 cm^3
• 极化性: 43.085297 Å^3
• 极化表面积: 72.09 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: 2
• Log P: 3.35
• LOG S: -5.94
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 7