1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea

• ChemBase编号: 495542
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1nc(cn1C(C)C)NC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H25N7O/c1-11(2)24-10-16(22-23-24)21-17(25)18-9-8-15-19-12(3)13-6-4-5-7-14(13)20-15/h10-11H,4-9H2,1-3H3,(H2,18,21,25)
• InChIKey: FVXKDISFIUSPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC传统名: 3-(1-isopropyl-1,2,3-triazol-4-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• 别名: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.923704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.450649
• LogD (pH = 7.4): 2.4508634
• Log P: 2.4509933
• 摩尔折射率: 108.3726 cm^3
• 极化性: 35.652565 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5