3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-yl]urea

• ChemBase编号: 619632
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C18H25N7O2/c1-12(2)14-8-24(9-15(14)22-18(27)23(3)4)17(26)13-5-6-19-16(7-13)25-10-20-21-11-25/h5-7,10-12,14-15H,8-9H2,1-4H3,(H,22,27)/t14-,15+/m0/s1
• InChIKey: LULKCAHATZQDEM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.718772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2547923
• LogD (pH = 7.4): -0.2544852
• Log P: -0.25448126
• 摩尔折射率: 113.2473 cm^3
• 极化性: 37.88945 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.65
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4