N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 774511
• 分子式: C19H22F3N5O
• 平均质量: 393.4060896
• 单一同位素质量: 393.17764501
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc2c(n1C)ccc(C(F)(F)F)c2)C)C
• Canonical SMILES: O=C(NCc1nc2c(n1C)ccc(c2)C(F)(F)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22F3N5O/c1-11-14(12(2)27(4)25-11)6-8-18(28)23-10-17-24-15-9-13(19(20,21)22)5-7-16(15)26(17)3/h5,7,9H,6,8,10H2,1-4H3,(H,23,28)
• InChIKey: SGJAXOICLPOGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.146131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.353372
• LogD (pH = 7.4): 2.4156482
• Log P: 2.41651
• 摩尔折射率: 111.0506 cm^3
• 极化性: 37.692444 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6