1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 834727
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NC(C1=CCCCC1)C
• InChI: InChI=1S/C18H23N5O/c1-13(14-7-4-3-5-8-14)20-18(24)21-17-11-16(22-23(17)2)15-9-6-10-19-12-15/h6-7,9-13H,3-5,8H2,1-2H3,(H2,20,21,24)
• InChIKey: OFNAIHLHZJZOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.239928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6186225
• LogD (pH = 7.4): 2.6366372
• Log P: 2.6368735
• 摩尔折射率: 106.1952 cm^3
• 极化性: 36.89351 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 3.17
• LOG S: -4.28
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4