1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 428292
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCC1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H28N6O2/c1-11(2)23-12(3)19-16(21-23)20-17(25)18-10-13-6-8-22(9-7-13)15(24)14-4-5-14/h11,13-14H,4-10H2,1-3H3,(H2,18,20,21,25)
• InChIKey: HDGFEOBQPQZRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.690822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9117574
• LogD (pH = 7.4): 0.91173714
• Log P: 0.9117583
• 摩尔折射率: 108.0655 cm^3
• 极化性: 35.865696 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 0.46
• LOG S: -2.13
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5