3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[3-(propan-2-yl)adamantan-1-yl]urea

• ChemBase编号: 528458
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(nn(c1C)C)NC(=O)NC12CC3(CC(C1)CC(C3)C2)C(C)C
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)C(C)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C18H29N5O/c1-11(2)17-6-13-5-14(7-17)9-18(8-13,10-17)21-16(24)20-15-19-12(3)23(4)22-15/h11,13-14H,5-10H2,1-4H3,(H2,20,21,22,24)
• InChIKey: KZMXMOZBRZOFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[3-(propan-2-yl)adamantan-1-yl]urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-(3-isopropyladamantan-1-yl)urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-(3-isopropyl-1-adamantyl)urea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.6806135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7673185
• LogD (pH = 7.4): 2.7672975
• Log P: 2.7673192
• 摩尔折射率: 106.2001 cm^3
• 极化性: 35.72512 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.12
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3