1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 379648
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Nc1nn(c(n1)C)C(C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-13(2)26-14(3)21-18(23-26)22-19(27)24(4)11-15-10-20-25(12-15)16-7-6-8-17(9-16)28-5/h6-10,12-13H,11H2,1-5H3,(H,22,23,27)
• InChIKey: PMBHILZMYLVTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-1-methylurea
• 别名: N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.648146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2939253
• LogD (pH = 7.4): 2.2939336
• Log P: 2.2939572
• 摩尔折射率: 120.4602 cm^3
• 极化性: 40.52444 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6