(cyclobutylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 326361
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C22H31N3O3/c1-26-18-8-9-20(21(11-18)27-2)22-17(12-23-24-22)14-25(13-16-5-3-6-16)15-19-7-4-10-28-19/h8-9,11-12,16,19H,3-7,10,13-15H2,1-2H3,(H,23,24)
• InChIKey: GBPIXSFGIWDFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl){[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.31078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.232541
• LogD (pH = 7.4): 1.6150556
• Log P: 3.5802946
• 摩尔折射率: 110.7764 cm^3
• 极化性: 44.142197 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -2.88
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7