N-cyclopropyl-1-methyl-5-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 576486
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1n(c(cc1)c1ccccc1)C)C1CC1
• Canonical SMILES: Cc1nn(c(c1CN(C(=O)c1ccc(n1C)c1ccccc1)C1CC1)C)C
• InChI: InChI=1S/C22H26N4O/c1-15-19(16(2)25(4)23-15)14-26(18-10-11-18)22(27)21-13-12-20(24(21)3)17-8-6-5-7-9-17/h5-9,12-13,18H,10-11,14H2,1-4H3
• InChIKey: NRTWYSAOENLIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-methyl-5-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-methyl-5-phenyl-N-[(trimethylpyrazol-4-yl)methyl]pyrrole-2-carboxamide
• 别名: N-cyclopropyl-1-methyl-5-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.008784
• LogD (pH = 7.4): 3.0108292
• Log P: 3.0108552
• 摩尔折射率: 119.9449 cm^3
• 极化性: 41.91012 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5