1-(methoxymethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylcyclobutane-1-carboxamide

• ChemBase编号: 314216
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(ncc(c1)CN(C(=O)C1(COC)CCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H25N3O3/c1-21(18(23)19(14-24-2)8-5-9-19)12-15-11-20-22(13-15)16-6-4-7-17(10-16)25-3/h4,6-7,10-11,13H,5,8-9,12,14H2,1-3H3
• InChIKey: KBWNHGBTOYIBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylcyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylcyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2123873
• LogD (pH = 7.4): 2.2124183
• Log P: 2.2124188
• 摩尔折射率: 96.7239 cm^3
• 极化性: 37.664944 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.66
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7