5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(furan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 592146
• 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)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C18H17N5O2/c1-22(11-14-5-4-8-25-14)18(24)16-9-13(20-21-16)10-23-12-19-15-6-2-3-7-17(15)23/h2-9,12H,10-11H2,1H3,(H,20,21)
• InChIKey: FSZRHTDPLMXQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(furan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(furan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-furylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.487787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6152831
• LogD (pH = 7.4): 1.8912474
• Log P: 1.9004008
• 摩尔折射率: 93.546 cm^3
• 极化性: 35.78645 Å^3
• 极化表面积: 79.95 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: 1
• Log P: 1.92
• LOG S: -3.89
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5