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

• ChemBase编号: 454922
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCC1CCCO1
• InChI: InChI=1S/C16H23N5O2/c1-11(2)15-17-5-6-21(15)10-12-8-14(20-19-12)16(22)18-9-13-4-3-7-23-13/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: GGBOCQGKTZLWQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.639464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31077576
• LogD (pH = 7.4): 1.1101997
• Log P: 1.1500889
• 摩尔折射率: 87.5869 cm^3
• 极化性: 32.802647 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.75
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6