3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase编号: 423547
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-23(2)19(9-12-26-13-10-19)15-20-18(25)22-17-8-11-21-24(17)14-16-6-4-3-5-7-16/h3-4,8,11,16H,5-7,9-10,12-15H2,1-2H3,(H2,20,22,25)
• InChIKey: SVSWBFSFSHUOPV-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-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• LogD (pH = 7.4): -0.43410566
• Log P: 1.2741988
• 摩尔折射率: 115.8969 cm^3
• 极化性: 39.382233 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.331022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9758377

Provided by Chembridge

• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2