N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 629188
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)CC1CN(C(C)C)CCO1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CC1OCCN(C1)C(C)C)C
• InChI: InChI=1S/C16H28N4O3/c1-12(2)20-5-6-23-15(10-20)8-16(21)19(3)9-13-7-14(11-22-4)18-17-13/h7,12,15H,5-6,8-11H2,1-4H3,(H,17,18)
• InChIKey: VNTRPBWOPIATDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.77607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8913841
• LogD (pH = 7.4): -0.2686095
• Log P: 0.06613149
• 摩尔折射率: 89.5222 cm^3
• 极化性: 34.484127 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.35
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7