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

• ChemBase编号: 346075
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12c(nn(c1CCC(C2)N(CC(=C)C)CC)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC)CC(=C)C
• InChI: InChI=1S/C23H32N4O/c1-5-26(16-17(2)3)19-11-12-21-20(15-19)22(23(28)24-4)25-27(21)14-13-18-9-7-6-8-10-18/h6-10,19H,2,5,11-16H2,1,3-4H3,(H,24,28)
• InChIKey: YVFYFSMZNJLOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5032971
• LogD (pH = 7.4): 2.055548
• Log P: 3.744202
• 摩尔折射率: 127.0354 cm^3
• 极化性: 43.761078 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7