N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 450895
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C18H22N6O2/c1-12-4-2-6-14-17(12)21-16(20-14)7-8-19-18(25)15-11-24(23-22-15)10-13-5-3-9-26-13/h2,4,6,11,13H,3,5,7-10H2,1H3,(H,19,25)(H,20,21)
• InChIKey: XSEGZFFUTDPHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.594404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1985575
• LogD (pH = 7.4): 1.7189223
• Log P: 1.7333176
• 摩尔折射率: 107.7669 cm^3
• 极化性: 37.55788 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 0.91
• LOG S: -5.12
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6