N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine

• ChemBase编号: 356772
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: C12(n3ncnc3)CC3(NCc4c(nn(c4)CC=C)C)CC(C1)CC(C2)C3
• Canonical SMILES: C=CCn1nc(c(c1)CNC12CC3CC(C1)CC(C2)(C3)n1cncn1)C
• InChI: InChI=1S/C20H28N6/c1-3-4-25-11-18(15(2)24-25)10-22-19-6-16-5-17(7-19)9-20(8-16,12-19)26-14-21-13-23-26/h3,11,13-14,16-17,22H,1,4-10,12H2,2H3
• InChIKey: WBAONPDEHPUSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine
• IUPAC传统名: N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3-(1,2,4-triazol-1-yl)adamantan-1-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4382938
• LogD (pH = 7.4): -0.4957834
• Log P: 1.7586432
• 摩尔折射率: 125.0931 cm^3
• 极化性: 39.213 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.64
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6