5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 378948
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H17N5O2/c1-12-6-7-14(25-12)9-19-18(24)16-8-13(21-22-16)10-23-11-20-15-4-2-3-5-17(15)23/h2-8,11H,9-10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: RISNXRIJZOHFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(5-methyl-2-furyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.595048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.591041
• LogD (pH = 7.4): 1.8447311
• Log P: 1.876286
• 摩尔折射率: 93.799 cm^3
• 极化性: 35.71105 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -5.42
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5