1-(6-chloropyridin-3-yl)-3-cyclopropyl-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 792070
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cnc(Cl)cc1)C1CC1
• Canonical SMILES: Clc1ccc(cn1)NC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H20ClN5O/c1-10-14(11(2)21(3)20-10)9-22(13-5-6-13)16(23)19-12-4-7-15(17)18-8-12/h4,7-8,13H,5-6,9H2,1-3H3,(H,19,23)
• InChIKey: VSOPNFIWEFNTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridin-3-yl)-3-cyclopropyl-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(6-chloropyridin-3-yl)-3-cyclopropyl-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N'-(6-chloropyridin-3-yl)-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.077732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.878069
• LogD (pH = 7.4): 1.8801066
• Log P: 1.8801414
• 摩尔折射率: 103.5687 cm^3
• 极化性: 33.892994 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4