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

• ChemBase编号: 819246
• 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)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1ccncn1
• InChI: InChI=1S/C19H19N7O/c1-13-22-16-5-3-4-6-18(16)26(13)11-15-9-17(24-23-15)19(27)25(2)10-14-7-8-20-12-21-14/h3-9,12H,10-11H2,1-2H3,(H,23,24)
• InChIKey: VQOOATCLINFSBV-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-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.485166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46799356
• LogD (pH = 7.4): 1.0961848
• Log P: 1.1211804
• 摩尔折射率: 101.7379 cm^3
• 极化性: 38.89393 Å^3
• 极化表面积: 92.59 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: 1
• Log P: -0.89
• LOG S: -2.38
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5