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

• ChemBase编号: 711560
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H28N6O/c1-6-15-14(4)22-23(5)16(15)20-17(25)19-10-18(7-8-18)11-24-13(3)9-12(2)21-24/h9H,6-8,10-11H2,1-5H3,(H2,19,20,25)
• InChIKey: NEQXXCOGVIIBLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8325057
• LogD (pH = 7.4): 1.8359749
• Log P: 1.8360194
• 摩尔折射率: 121.4409 cm^3
• 极化性: 36.86051 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6