1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 376240
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(n(nc(c1)C)C)NC(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cn1nc(cc1NC(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C14H20N4O/c1-9-5-13(18(2)17-9)16-14(19)15-8-12-7-10-3-4-11(12)6-10/h3-5,10-12H,6-8H2,1-2H3,(H2,15,16,19)/t10-,11+,12+/m1/s1
• InChIKey: ZPDGFQCWQGMFQU-WOPDTQHZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-(1,3-dimethyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.3532915
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1671296
• LogD (pH = 7.4): 1.1677054
• Log P: 1.1677132
• 摩尔折射率: 86.7982 cm^3
• 极化性: 27.876108 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.02
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3