1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 727512
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C19H25N7O/c1-13-6-5-7-17(10-13)12-26-18(11-14(2)23-26)22-19(27)20-8-9-25-16(4)21-15(3)24-25/h5-7,10-11H,8-9,12H2,1-4H3,(H2,20,22,27)
• InChIKey: NOUMECSBCMSFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N'-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.289626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2257524
• LogD (pH = 7.4): 2.2271547
• Log P: 2.227173
• 摩尔折射率: 128.128 cm^3
• 极化性: 38.933403 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6