N-[2-(1H-imidazol-1-yl)propyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 560065
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCC(n1cncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCC(n1cncc1)C
• InChI: InChI=1S/C17H23N7O/c1-12(2)16-19-5-7-23(16)10-14-8-15(22-21-14)17(25)20-9-13(3)24-6-4-18-11-24/h4-8,11-13H,9-10H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: RURYEXWAXVQLDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.643259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31281337
• LogD (pH = 7.4): 0.95403314
• Log P: 1.0414163
• 摩尔折射率: 95.6915 cm^3
• 极化性: 35.553364 Å^3
• 极化表面积: 93.42 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: 4
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.12
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7