N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine

• ChemBase编号: 700118
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(nnc(n1)C)C12CC3(NC(Cn4nc(cc4C)C)C)CC(C1)CC(C2)C3
• Canonical SMILES: CC(NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H31N7/c1-13-5-15(3)26(23-13)11-14(2)21-19-7-17-6-18(8-19)10-20(9-17,12-19)27-24-16(4)22-25-27/h5,14,17-18,21H,6-12H2,1-4H3
• InChIKey: NQSICDHHBAELJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-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): -1.3941281
• LogD (pH = 7.4): -0.86735344
• Log P: 1.9635798
• 摩尔折射率: 128.6893 cm^3
• 极化性: 40.197544 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 2.53
• LOG S: -3.05
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5