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

• ChemBase编号: 770006
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H19N5O2/c1-13-7-8-15(26-13)11-23(2)19(25)17-9-14(21-22-17)10-24-12-20-16-5-3-4-6-18(16)24/h3-9,12H,10-11H2,1-2H3,(H,21,22)
• InChIKey: LGESRSLQXSKTOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.487786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8148445
• LogD (pH = 7.4): 2.0908086
• Log P: 2.0999622
• 摩尔折射率: 98.6957 cm^3
• 极化性: 37.551105 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: 2.41
• LOG S: -4.29
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5