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

• ChemBase编号: 786903
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)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)c1ccccc1c1nc[nH]n1)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)15-9-25(10-16(15)22-19(27)24(3)4)18(26)14-8-6-5-7-13(14)17-20-11-21-23-17/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,27)(H,20,21,23)/t15-,16+/m0/s1
• InChIKey: CNCXPJRASPUIRD-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-3-yl)benzoyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 8.823596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6606221
• LogD (pH = 7.4): 1.6450928
• Log P: 1.6608644
• 摩尔折射率: 115.1987 cm^3
• 极化性: 39.409595 Å^3
• 极化表面积: 94.22 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: 2
• Log P: 0.43
• LOG S: -2.27
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4