N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 608136
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1[nH]nnc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnn[nH]2)CC1
• InChI: InChI=1S/C13H18N6O/c1-9-5-10(2)19(17-9)8-13(3-4-13)7-14-12(20)11-6-15-18-16-11/h5-6H,3-4,7-8H2,1-2H3,(H,14,20)(H,15,16,18)
• InChIKey: IMTHYDXOOYNZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.162472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.067022614
• LogD (pH = 7.4): -1.0900984
• Log P: 0.019292852
• 摩尔折射率: 86.5111 cm^3
• 极化性: 27.56379 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.55
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5