2-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 751211
• 分子式: C18H31N7
• 平均质量: 345.48564
• 单一同位素质量: 345.26409403
• SMILES: c1(nnn(c1)C1CCN(C(Cn2nc(cc2C)C)C)CC1)C(N)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(N)(C)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H31N7/c1-13-10-14(2)24(21-13)11-15(3)23-8-6-16(7-9-23)25-12-17(20-22-25)18(4,5)19/h10,12,15-16H,6-9,11,19H2,1-5H3
• InChIKey: WNEGEFZUVBIBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6086574
• LogD (pH = 7.4): -1.4210514
• Log P: 1.2328941
• 摩尔折射率: 123.0803 cm^3
• 极化性: 38.6024 Å^3
• 极化表面积: 77.79 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: 0.18
• LOG S: -2.18
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 5