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

• ChemBase编号: 393056
• 分子式: C17H29N7
• 平均质量: 331.45906
• 单一同位素质量: 331.24844396
• SMILES: n1nc(cn1CC1CCN(CC1)CCCn1nc(cc1C)C)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H29N7/c1-14-10-15(2)24(20-14)7-3-6-22-8-4-16(5-9-22)12-23-13-17(11-18)19-21-23/h10,13,16H,3-9,11-12,18H2,1-2H3
• InChIKey: GQRJYPMSNMMPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-4-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): -5.571069
• LogD (pH = 7.4): -2.5225067
• Log P: 0.33534938
• 摩尔折射率: 119.1377 cm^3
• 极化性: 36.762367 Å^3
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.02
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 7