2-[(3-methoxyphenyl)methyl]-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase编号: 751402
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCOC(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-4-8-23-15(2)19(13-21-23)20(24)22-9-10-26-18(14-22)12-16-6-5-7-17(11-16)25-3/h5-7,11,13,18H,4,8-10,12,14H2,1-3H3
• InChIKey: GMNFECFTXPMHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholine
• 别名: 2-(3-methoxybenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4746757
• LogD (pH = 7.4): 2.474719
• Log P: 2.4747198
• 摩尔折射率: 112.831 cm^3
• 极化性: 38.471615 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3