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

• ChemBase编号: 768454
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C21H21N5O2/c1-14-8-9-17-18(10-14)23-20(22-17)12-26(2)21(27)19-11-15(24-25-19)13-28-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: YXBYTJMTCWWDHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.070214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7734993
• LogD (pH = 7.4): 3.0395992
• Log P: 3.0453947
• 摩尔折射率: 107.0898 cm^3
• 极化性: 41.440598 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.43
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6