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

• ChemBase编号: 410827
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N(C(c2occc2)C)C)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C(c1ccco1)C
• InChI: InChI=1S/C20H21N5O2/c1-13(19-9-6-10-27-19)24(3)20(26)17-11-15(22-23-17)12-25-14(2)21-16-7-4-5-8-18(16)25/h4-11,13H,12H2,1-3H3,(H,22,23)
• InChIKey: CGUOVKXBCRAQFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7868747
• LogD (pH = 7.4): 2.4148881
• Log P: 2.4400406
• 摩尔折射率: 102.4055 cm^3
• 极化性: 39.387955 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.85
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5