1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 683172
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n(nc1)C)C)CN1C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnn(c1C)C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-15-17(13-23-25(15)3)14-26-11-4-5-20(26)21(28)24-18-6-8-19(9-7-18)27-12-10-22-16(27)2/h6-10,12-13,20H,4-5,11,14H2,1-3H3,(H,24,28)
• InChIKey: ZMIBCSYNABSSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.551134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7385872
• LogD (pH = 7.4): 1.594018
• Log P: 1.9583322
• 摩尔折射率: 132.6911 cm^3
• 极化性: 42.14239 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.39
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5