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

• ChemBase编号: 610921
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H20N6O/c1-14-22-17-7-3-4-8-19(17)26(14)13-16-10-18(24-23-16)20(27)25(2)12-15-6-5-9-21-11-15/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: DCMKCSSYEMKHOD-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-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.492045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0201093
• LogD (pH = 7.4): 1.7195958
• Log P: 1.7455465
• 摩尔折射率: 103.4389 cm^3
• 极化性: 39.784653 Å^3
• 极化表面积: 79.7 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: 1.51
• LOG S: -4.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5