N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 760738
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(ncc(c1)CNC(=O)C1(N2CCOCC2)CCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-21(22(9-5-2-6-10-22)25-11-13-28-14-12-25)23-15-20-16-24-26(18-20)17-19-7-3-1-4-8-19/h1,3-4,7-8,16,18H,2,5-6,9-15,17H2,(H,23,27)
• InChIKey: VRPZWIUOOFBWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-morpholin-4-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2144165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5796254
• LogD (pH = 7.4): 2.6973848
• Log P: 2.7706099
• 摩尔折射率: 121.0487 cm^3
• 极化性: 42.55451 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6