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

• ChemBase编号: 484410
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1nc(cn1CC1CN(Cc2c(n3nccc3)c(cc(c2)C)C)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C21H29N7/c1-16-9-17(2)21(28-8-4-6-23-28)19(10-16)14-26-7-3-5-18(12-26)13-27-15-20(11-22)24-25-27/h4,6,8-10,15,18H,3,5,7,11-14,22H2,1-2H3
• InChIKey: JUCZQPKZCJERNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[(1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanamine
• 别名: 1-[1-({1-[3,5-dimethyl-2-(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): -3.2908738
• LogD (pH = 7.4): -0.2287325
• Log P: 2.5935683
• 摩尔折射率: 124.4966 cm^3
• 极化性: 43.436104 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: 2.35
• LOG S: -2.96
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6