N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 325248
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H29N5O/c1-15(2)21-23-10-11-26(21)18(5)22(28)25(6)14-19-8-7-9-20(13-19)27-17(4)12-16(3)24-27/h7-13,15,18H,14H2,1-6H3
• InChIKey: RWSFJGGKOXLNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-(2-isopropylimidazol-1-yl)-N-methylpropanamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-(2-isopropyl-1H-imidazol-1-yl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3214183
• LogD (pH = 7.4): 3.1407921
• Log P: 3.273419
• 摩尔折射率: 112.4612 cm^3
• 极化性: 43.200306 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.96
• LOG S: -4.5
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6