3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 844446
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc(c3nnc([nH]3)C)ccc2)CC1
• Canonical SMILES: Cc1nnc([nH]1)c1cccc(c1)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N7O/c1-12-9-13(2)26(24-12)17-7-8-25(11-17)19(27)21-16-6-4-5-15(10-16)18-20-14(3)22-23-18/h4-6,9-10,17H,7-8,11H2,1-3H3,(H,21,27)(H,20,22,23)
• InChIKey: JGWYPKMOVAQBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.521725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8982225
• LogD (pH = 7.4): 0.9020461
• Log P: 0.90239036
• 摩尔折射率: 127.4046 cm^3
• 极化性: 39.036148 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.4
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3