2-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 515538
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2nc([nH]c2cc1)C)C(C)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N5O/c1-11(2)24(10-16-12(3)22-23(6)13(16)4)19(25)15-7-8-17-18(9-15)21-14(5)20-17/h7-9,11H,10H2,1-6H3,(H,20,21)
• InChIKey: OJZTYTHFQQQNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-isopropyl-2-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-isopropyl-2-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.200049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6555474
• LogD (pH = 7.4): 1.9320899
• Log P: 1.9372088
• 摩尔折射率: 110.7056 cm^3
• 极化性: 38.291218 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.56
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4