5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 519719
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NCc1ncncc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)NCc1ccncn1
• InChI: InChI=1S/C19H19N7O/c1-12-5-16-18(6-13(12)2)26(11-23-16)9-15-7-17(25-24-15)19(27)21-8-14-3-4-20-10-22-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,27)(H,24,25)
• InChIKey: GSOQZEHWNIQDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.599437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2138641
• LogD (pH = 7.4): 1.752884
• Log P: 1.8012824
• 摩尔折射率: 102.4829 cm^3
• 极化性: 38.815617 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.07
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5