N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 787521
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H21N5O/c1-15-7-8-18-19(11-15)24-20(23-18)14-25(2)21(27)17-6-3-5-16(12-17)13-26-10-4-9-22-26/h3-12H,13-14H2,1-2H3,(H,23,24)
• InChIKey: JGWCUAGTTGYWPC-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]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.739456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7488754
• LogD (pH = 7.4): 3.0159786
• Log P: 3.0208905
• 摩尔折射率: 116.3371 cm^3
• 极化性: 40.684155 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5