4-[(3-propylmorpholin-4-yl)methyl]-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 473202
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1ccc(CN2C(COCC2)CCC)cc1
• Canonical SMILES: CCCC1COCCN1Cc1ccc(cc1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-6-19-14-27-12-11-25(19)13-17-7-9-18(10-8-17)21(26)22-20-15(2)23-24(4)16(20)3/h7-10,19H,5-6,11-14H2,1-4H3,(H,22,26)
• InChIKey: KOIUTYBCHDYPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-propylmorpholin-4-yl)methyl]-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-[(3-propylmorpholin-4-yl)methyl]-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 4-[(3-propylmorpholin-4-yl)methyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.571601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0101753
• LogD (pH = 7.4): 2.6164825
• Log P: 2.9304845
• 摩尔折射率: 121.3971 cm^3
• 极化性: 41.247986 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: 1.73
• LOG S: -3.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6