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

• ChemBase编号: 736300
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-14(2)22-16-9-10-18-17(13-16)19(20(25)21-3)23-24(18)12-11-15-7-5-4-6-8-15/h4-8,14,16,22H,9-13H2,1-3H3,(H,21,25)
• InChIKey: SZSIFSKWAIBFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4039968
• LogD (pH = 7.4): 0.4432451
• Log P: 2.8031178
• 摩尔折射率: 112.7148 cm^3
• 极化性: 38.47047 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.62
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5