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

• ChemBase编号: 426538
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-25(13-20-22-17-10-6-7-11-19(17)26(20)2)21(27)18-12-15(23-24-18)14-28-16-8-4-3-5-9-16/h3-12H,13-14H2,1-2H3,(H,23,24)
• InChIKey: BVUIVMZITGTYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.662371
• LogD (pH = 7.4): 2.7534444
• Log P: 2.7556493
• 摩尔折射率: 106.9453 cm^3
• 极化性: 41.439278 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6