3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one

• ChemBase编号: 701366
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C23H27N3O3/c1-15-16(2)24-25-21(15)8-9-23(27)26-10-11-29-22(14-26)19-5-4-18-13-20(28-3)7-6-17(18)12-19/h4-7,12-13,22H,8-11,14H2,1-3H3,(H,24,25)
• InChIKey: BOXNHCCLZDDUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9843612
• LogD (pH = 7.4): 2.9845972
• Log P: 2.9846
• 摩尔折射率: 113.3074 cm^3
• 极化性: 44.33296 Å^3
• 极化表面积: 67.45 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: 4.12
• LOG S: -5.59
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5