3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase编号: 713767
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(cnn1)CCOC)CNC(=O)Nc1c(cc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: COCCn1cnnc1CNC(=O)Nc1ccc(cc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N6O3/c1-14-11-15(18(26)24-7-3-4-8-24)5-6-16(14)22-19(27)20-12-17-23-21-13-25(17)9-10-28-2/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H2,20,22,27)
• InChIKey: OSASBWZUTBOREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.052851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2136021
• LogD (pH = 7.4): 0.21371408
• Log P: 0.21371645
• 摩尔折射率: 108.9992 cm^3
• 极化性: 39.30384 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.31
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7