1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 378875
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O/c1-3-10-26-16-21(17(2)23-26)22(27)25-13-11-24(12-14-25)20-9-8-18-6-4-5-7-19(18)15-20/h4-7,16,20H,3,8-15H2,1-2H3
• InChIKey: WNPCULHWPDDUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0746673
• LogD (pH = 7.4): 2.73152
• Log P: 3.114277
• 摩尔折射率: 120.6958 cm^3
• 极化性: 41.42125 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4