N-(2,2-dimethyloxan-4-yl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 598119
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H24N4O2/c1-20(2)12-15(8-10-26-20)21-19(25)17-11-16(22-23-17)13-24-9-7-14-5-3-4-6-18(14)24/h3-7,9,11,15H,8,10,12-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: PXKFAFNOABNIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.680547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3625636
• LogD (pH = 7.4): 2.3412158
• Log P: 2.3628466
• 摩尔折射率: 101.3543 cm^3
• 极化性: 39.3873 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -5.95
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4