5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(propan-2-yloxy)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 536619
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)25-9-8-19-18(24)16-10-14(21-22-16)11-23-13(3)20-15-6-4-5-7-17(15)23/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: CQYQTNBYDOEHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(propan-2-yloxy)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2-isopropoxyethyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.613485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0882728
• LogD (pH = 7.4): 1.6959407
• Log P: 1.7414771
• 摩尔折射率: 96.2974 cm^3
• 极化性: 37.308033 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.2
• LOG S: -5.23
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6