N-methyl-1-(oxolan-2-ylmethyl)-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 593502
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1ccncn1
• InChI: InChI=1S/C14H18N6O2/c1-19(7-11-4-5-15-10-16-11)14(21)13-9-20(18-17-13)8-12-3-2-6-22-12/h4-5,9-10,12H,2-3,6-8H2,1H3
• InChIKey: HHFJYYSOKFCAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxolan-2-ylmethyl)-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(oxolan-2-ylmethyl)-N-(pyrimidin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-(4-pyrimidinylmethyl)-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): 0.005073397
• LogD (pH = 7.4): 0.005096169
• Log P: 0.0050964598
• 摩尔折射率: 90.8276 cm^3
• 极化性: 29.763926 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.94
• LOG S: -0.2
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5