N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 688392
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(c(cc(n1)C)CNC(=O)CC1CN(C(C)C)CCO1)C
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H26N4O2/c1-11(2)19-5-6-21-14(10-19)8-15(20)16-9-13-7-12(3)17-18(13)4/h7,11,14H,5-6,8-10H2,1-4H3,(H,16,20)
• InChIKey: SHLSFLNPRNNSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.500137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9337941
• LogD (pH = 7.4): -0.26347637
• Log P: 0.14025302
• 摩尔折射率: 93.3881 cm^3
• 极化性: 31.780985 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5