1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 446937
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N(CC2CC2)CCC2=CCCCC2)ccc1
• Canonical SMILES: O=C(N(CC1CC1)CCC1=CCCCC1)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C22H29N5O/c1-16-23-21(26-25-16)19-8-5-9-20(14-19)24-22(28)27(15-18-10-11-18)13-12-17-6-3-2-4-7-17/h5-6,8-9,14,18H,2-4,7,10-13,15H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: GGHGRJRGDXMORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-N'-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.521742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2481756
• LogD (pH = 7.4): 3.2492654
• Log P: 3.249572
• 摩尔折射率: 125.3194 cm^3
• 极化性: 42.868515 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.55
• LOG S: -5.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7