1-(6-cyanopyridin-3-yl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea

• ChemBase编号: 461744
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C15H16N6O/c1-21(9-13-6-14(20-19-13)10-2-3-10)15(22)18-12-5-4-11(7-16)17-8-12/h4-6,8,10H,2-3,9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JWHMNSJGIMOXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-3-yl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(6-cyanopyridin-3-yl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea
• 别名: N'-(6-cyanopyridin-3-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.002871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0823737
• LogD (pH = 7.4): 1.0824847
• Log P: 1.0824965
• 摩尔折射率: 82.7047 cm^3
• 极化性: 30.269545 Å^3
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.65
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 4