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

• ChemBase编号: 445864
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N(CCOc1ccccc1)C
• InChI: InChI=1S/C22H23N5O2/c1-16-23-19-10-6-7-11-21(19)27(16)15-17-14-20(25-24-17)22(28)26(2)12-13-29-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,24,25)
• InChIKey: MXFFHAZHRDAPIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.506398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2296336
• LogD (pH = 7.4): 2.857965
• Log P: 2.8827953
• 摩尔折射率: 111.5354 cm^3
• 极化性: 43.20661 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.29
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7