{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 343434
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: c1ccc(cc1)Cn1nc(c(c1)CN(CC1CCCO1)CC1CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31N3O3/c1-2-5-20(6-3-1)15-30-17-23(16-29(14-21-8-9-21)18-24-7-4-12-31-24)27(28-30)22-10-11-25-26(13-22)33-19-32-25/h1-3,5-6,10-11,13,17,21,24H,4,7-9,12,14-16,18-19H2
• InChIKey: AMAROVSOZYBAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}(cyclopropylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6271349
• LogD (pH = 7.4): 3.1070318
• Log P: 4.922451
• 摩尔折射率: 138.8445 cm^3
• 极化性: 51.08979 Å^3
• 极化表面积: 48.75 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: 6
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.87
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 9