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

• ChemBase编号: 559522
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)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)c1ccccc1n1ncnc1)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)15-9-24(10-16(15)22-19(27)23(3)4)18(26)14-7-5-6-8-17(14)25-12-20-11-21-25/h5-8,11-13,15-16H,9-10H2,1-4H3,(H,22,27)/t15-,16+/m0/s1
• InChIKey: NPMKVVUQMFOQFN-JKSUJKDBSA-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-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.874876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9652231
• LogD (pH = 7.4): 0.96531844
• Log P: 0.9653197
• 摩尔折射率: 104.4619 cm^3
• 极化性: 39.40332 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4