1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 520990
• 分子式: C18H20N6O3S
• 平均质量: 400.4548
• 单一同位素质量: 400.13175953
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C18H20N6O3S/c1-23-8-6-20-18(23)28-9-7-19-17(25)14-11-24(22-21-14)10-13-12-26-15-4-2-3-5-16(15)27-13/h2-6,8,11,13H,7,9-10,12H2,1H3,(H,19,25)
• InChIKey: UJDPCLKGQTVIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.716731
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6370852
• LogD (pH = 7.4): 1.8118209
• Log P: 1.8147259
• 摩尔折射率: 116.014 cm^3
• 极化性: 39.764313 Å^3
• 极化表面积: 96.09 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: 1
• Log P: 1.39
• LOG S: -5.63
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 7