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

• ChemBase编号: 645770
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NC(c1ccncn1)C
• InChI: InChI=1S/C19H19N7O/c1-12(15-7-8-20-11-21-15)22-19(27)17-9-14(24-25-17)10-26-13(2)23-16-5-3-4-6-18(16)26/h3-9,11-12H,10H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: SBWJMBDPTCGBCV-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-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.5772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81303465
• LogD (pH = 7.4): 1.4187038
• Log P: 1.4662687
• 摩尔折射率: 101.3351 cm^3
• 极化性: 38.893665 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -5.09
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5