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

• ChemBase编号: 515462
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1c(c(N2CCCC2)ccc1)C)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1cccc(c1C)N1CCCC1)C
• InChI: InChI=1S/C19H28N6O2/c1-15-16(7-6-8-17(15)24-9-4-5-10-24)21-19(26)23(2)13-18-22-20-14-25(18)11-12-27-3/h6-8,14H,4-5,9-13H2,1-3H3,(H,21,26)
• InChIKey: ODEWEKLREFDTRF-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}-3-methyl-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3-methyl-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.471906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1925324
• LogD (pH = 7.4): 1.2467074
• Log P: 1.2474439
• 摩尔折射率: 109.4527 cm^3
• 极化性: 39.41166 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7