N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 553581
• 分子式: C16H19F3N6O2
• 平均质量: 384.3562696
• 单一同位素质量: 384.15215854
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nnn(c2)CC2CCCO2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N6O2/c1-10-7-13(16(17,18)19)22-14(21-10)4-5-20-15(26)12-9-25(24-23-12)8-11-3-2-6-27-11/h7,9,11H,2-6,8H2,1H3,(H,20,26)
• InChIKey: KGZSSTDQIFDHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4523318
• LogD (pH = 7.4): 1.4523308
• Log P: 1.45235
• 摩尔折射率: 100.8564 cm^3
• 极化性: 32.820255 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 0.21
• LOG S: -5.55
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6