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

• ChemBase编号: 686530
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H23N5O/c1-9(2)20-10(3)17-14(19-20)18-15(21)16-8-13-7-11-4-5-12(13)6-11/h4-5,9,11-13H,6-8H2,1-3H3,(H2,16,18,19,21)/t11-,12+,13+/m1/s1
• InChIKey: KMNNEOAWADEMHO-AGIUHOORSA-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-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.69079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8357655
• LogD (pH = 7.4): 1.835745
• Log P: 1.8357661
• 摩尔折射率: 95.6816 cm^3
• 极化性: 30.691315 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.66
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4