1-methyl-N-[(4-phenylmorpholin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 716903
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1OCCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-7-15-12-18(22(2)21-15)19(24)20-13-17-14-23(10-11-25-17)16-8-5-4-6-9-16/h4-6,8-9,12,17H,3,7,10-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: BFORGIYTKRIHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-phenylmorpholin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(4-phenylmorpholin-2-yl)methyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[(4-phenyl-2-morpholinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.408468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4227967
• LogD (pH = 7.4): 2.4229276
• Log P: 2.4229293
• 摩尔折射率: 109.8957 cm^3
• 极化性: 37.092346 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6