N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 658561
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C
• InChI: InChI=1S/C17H24N8O/c1-5-24-11-19-22-15(24)10-23(4)17(26)14-8-13(20-21-14)9-25-7-6-18-16(25)12(2)3/h6-8,11-12H,5,9-10H2,1-4H3,(H,20,21)
• InChIKey: YXOKRPTWBLAGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.506386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5850586
• LogD (pH = 7.4): 0.22829604
• Log P: 0.37674162
• 摩尔折射率: 100.9848 cm^3
• 极化性: 36.456932 Å^3
• 极化表面积: 97.52 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: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.82
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 7