N-[(3S,4R)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 655055
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCc1n(cnn1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C19H25N5O2/c1-13-4-6-15(7-5-13)16-10-24(11-17(16)21-14(2)25)19(26)9-8-18-22-20-12-23(18)3/h4-7,12,16-17H,8-11H2,1-3H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: SGJZCFNUFWNIBR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.479978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19722322
• LogD (pH = 7.4): -0.19705142
• Log P: -0.19704923
• 摩尔折射率: 100.5881 cm^3
• 极化性: 37.65867 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.43
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5