N,2,5-trimethyl-1-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 679942
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(n(c1C)c1ccccc1)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)24-13-21-22-19(24)12-23(5)20(26)18-11-15(3)25(16(18)4)17-9-7-6-8-10-17/h6-11,13-14H,12H2,1-5H3
• InChIKey: CHXLXXCSLRQDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-1-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2,5-trimethyl-1-phenyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3475442
• LogD (pH = 7.4): 2.347655
• Log P: 2.3476565
• 摩尔折射率: 116.1563 cm^3
• 极化性: 39.324745 Å^3

Provided by Chembridge

• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.82