{1-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 819404
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(Cn3nnc(c3)CN)CCC2)ccc1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H29N7/c1-16-9-17(2)28(24-16)21-7-3-5-18(10-21)12-26-8-4-6-19(13-26)14-27-15-20(11-22)23-25-27/h3,5,7,9-10,15,19H,4,6,8,11-14,22H2,1-2H3
• InChIKey: FNAPORMFLOPYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanamine
• 别名: 1-[1-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8682048
• LogD (pH = 7.4): -0.63282394
• Log P: 1.897657
• 摩尔折射率: 124.1554 cm^3
• 极化性: 43.433033 Å^3
• 极化表面积: 77.79 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: 1.89
• LOG S: -2.57
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6