3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 459086
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)Nc1c(C)nn(c1C)CC)C)c1cccnc1
• InChI: InChI=1S/C19H29N5O/c1-6-8-11-17(16-10-9-12-20-13-16)23(5)19(25)21-18-14(3)22-24(7-2)15(18)4/h9-10,12-13,17H,6-8,11H2,1-5H3,(H,21,25)
• InChIKey: MSHSBOQPIPJDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• 别名: N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(1-pyridin-3-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 11.2908125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.706144
• LogD (pH = 7.4): 2.7743833
• Log P: 2.7753978
• 摩尔折射率: 113.3848 cm^3
• 极化性: 38.178394 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7