N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 640419
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nnn(c1)CC1CCCO1)C
• InChI: InChI=1S/C20H24N6O3/c1-24(20(27)19-14-25(23-22-19)13-18-7-4-8-29-18)11-15-10-21-26(12-15)16-5-3-6-17(9-16)28-2/h3,5-6,9-10,12,14,18H,4,7-8,11,13H2,1-2H3
• InChIKey: CWHYZLKNDKGTRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7752508
• LogD (pH = 7.4): 1.7752818
• Log P: 1.7752821
• 摩尔折射率: 119.5104 cm^3
• 极化性: 41.092934 Å^3
• 极化表面积: 87.3 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: 8
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.46
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6