1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 721142
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-23-12-9-20-18(23)14-24-10-3-7-17(24)19(26)22-15-5-2-6-16(13-15)25-11-4-8-21-25/h2,4-6,8-9,11-13,17H,3,7,10,14H2,1H3,(H,22,26)
• InChIKey: ZUDBEMDBSORNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.167618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81959444
• LogD (pH = 7.4): 1.6700065
• Log P: 1.7088726
• 摩尔折射率: 101.7891 cm^3
• 极化性: 38.61542 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: 1.84
• LOG S: -3.58
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5