3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase编号: 628446
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCNc1cccnc1
• InChI: InChI=1S/C18H24N6O/c25-18(21-12-11-20-16-7-4-9-19-13-16)23-17-8-10-22-24(17)14-15-5-2-1-3-6-15/h1-2,4,7-10,13,15,20H,3,5-6,11-12,14H2,(H2,21,23,25)
• InChIKey: PRANFUNLOZVFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{2-[(pyridin-3-yl)amino]ethyl}urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(pyridin-3-ylamino)ethyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(pyridin-3-ylamino)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.333228
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1509874
• LogD (pH = 7.4): 1.4220457
• Log P: 1.427426
• 摩尔折射率: 111.6386 cm^3
• 极化性: 36.676945 Å^3
• 极化表面积: 83.87 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: 3
• Log P: 1.35
• LOG S: -2.83
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7