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

• ChemBase编号: 848465
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C23H32N4O/c1-26-20-14-8-7-13-19(20)22(25-26)23(28)24-17-21(18-11-5-4-6-12-18)27-15-9-2-3-10-16-27/h4-6,11-12,21H,2-3,7-10,13-17H2,1H3,(H,24,28)
• InChIKey: GNZDFONOVGSUJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2205865
• LogD (pH = 7.4): 2.9514883
• Log P: 4.17544
• 摩尔折射率: 125.1231 cm^3
• 极化性: 43.344162 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5