1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 571026
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N[C@H]2CN(C[C@@H]2OC)C(C)C)ccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)c1nnc([nH]1)CC)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-5-17-22-18(24-23-17)13-7-6-8-14(9-13)20-19(26)21-15-10-25(12(2)3)11-16(15)27-4/h6-9,12,15-16H,5,10-11H2,1-4H3,(H2,20,21,26)(H,22,23,24)/t15-,16-/m0/s1
• InChIKey: WOGYWDGEOAKAMQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• 别名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 10.616716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0886734
• LogD (pH = 7.4): 0.65079606
• Log P: 1.5635971
• 摩尔折射率: 117.436 cm^3
• 极化性: 40.53369 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.78
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 6