1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 619976
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(CC2)NCCc2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)CCNC1CCN(CC1)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H29N7/c1-15-14-16(2)28(26-15)20-6-4-19(5-7-20)27-12-9-18(10-13-27)22-11-8-21-23-17(3)24-25-21/h4-7,14,18,22H,8-13H2,1-3H3,(H,23,24,25)
• InChIKey: COZGNAGHFBLBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.437946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.125595
• LogD (pH = 7.4): -1.0710608
• Log P: 1.0708463
• 摩尔折射率: 114.9966 cm^3
• 极化性: 42.969814 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.2
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6