1-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 545711
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(NC(=O)N(Cc2noc3c2CCCC3)C)n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C20H27N5O2/c1-24(14-17-16-9-5-6-10-18(16)27-23-17)20(26)22-19-11-12-21-25(19)13-15-7-3-2-4-8-15/h2-3,11-12,15H,4-10,13-14H2,1H3,(H,22,26)
• InChIKey: XANJDEHJZRFJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N'-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.227931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9810467
• LogD (pH = 7.4): 2.9811122
• Log P: 2.9811137
• 摩尔折射率: 117.4555 cm^3
• 极化性: 38.914074 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.55
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5