5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 707031
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H21N7O/c1-12(14-9-20-25(3)10-14)21-19(27)17-8-15(23-24-17)11-26-13(2)22-16-6-4-5-7-18(16)26/h4-10,12H,11H2,1-3H3,(H,21,27)(H,23,24)
• InChIKey: SWPGCJYUIPQUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.58379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93069094
• LogD (pH = 7.4): 1.5367928
• Log P: 1.5839779
• 摩尔折射率: 114.0213 cm^3
• 极化性: 39.251602 Å^3
• 极化表面积: 93.42 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: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.16
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5