{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 753420
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-25(13-15-3-2-8-22-12-15)14-20-23-21(16-4-5-16)24-26(20)17-6-7-18-19(11-17)28-10-9-27-18/h2-3,6-8,11-12,16H,4-5,9-10,13-14H2,1H3
• InChIKey: ZYIKZJXPJXPWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0171838
• LogD (pH = 7.4): 2.5625525
• Log P: 2.576676
• 摩尔折射率: 106.9002 cm^3
• 极化性: 41.284233 Å^3
• 极化表面积: 65.3 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.77
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6