3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 677939
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(noc1CN(C(=O)Nc1c2c(nnc(c2)C)ccc1)C)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)C1CC1)C)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C17H18N6O2/c1-10-8-12-13(4-3-5-14(12)21-20-10)18-17(24)23(2)9-15-19-16(22-25-15)11-6-7-11/h3-5,8,11H,6-7,9H2,1-2H3,(H,18,24)
• InChIKey: YYFMAAMAMAHTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-(3-methylcinnolin-5-yl)urea
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.511521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6602943
• LogD (pH = 7.4): 1.6631392
• Log P: 1.6631789
• 摩尔折射率: 94.3465 cm^3
• 极化性: 35.113277 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.82
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4