N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine

• ChemBase编号: 542669
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(nnc(n1)C)C12CC3(NCc4c(nn(c4)CC=C)C)CC(C1)CC(C2)C3
• Canonical SMILES: C=CCn1nc(c(c1)CNC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)C
• InChI: InChI=1S/C20H29N7/c1-4-5-26-12-18(14(2)23-26)11-21-19-7-16-6-17(8-19)10-20(9-16,13-19)27-24-15(3)22-25-27/h4,12,16-17,21H,1,5-11,13H2,2-3H3
• InChIKey: KXYFUPVIINDMHY-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-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-2-yl)-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}adamantan-1-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(5-methyl-2H-tetrazol-2-yl)adamantan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2505019
• LogD (pH = 7.4): -0.20486388
• Log P: 2.0585213
• 摩尔折射率: 128.8071 cm^3
• 极化性: 40.10718 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.41
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6