N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 369827
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: C(=O)(c1c(nc(nc1)Cn1ncnc1)O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cnc(nc1O)Cn1cncn1)C1CC1
• InChI: InChI=1S/C16H18N8O2/c1-22-6-11(4-19-22)7-24(12-2-3-12)16(26)13-5-18-14(21-15(13)25)8-23-10-17-9-20-23/h4-6,9-10,12H,2-3,7-8H2,1H3,(H,18,21,25)
• InChIKey: FRXAZGDDBGTEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.76493
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.575616
• LogD (pH = 7.4): 0.575726
• Log P: 0.5759119
• 摩尔折射率: 116.8165 cm^3
• 极化性: 34.186245 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: -2.19
• LOG S: -1.22
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6