N-[3-(4-methylpiperazin-1-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 757928
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCCN2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H27N5O/c1-22-11-13-23(14-12-22)9-3-7-20-19(25)18-6-2-5-17(15-18)16-24-10-4-8-21-24/h2,4-6,8,10,15H,3,7,9,11-14,16H2,1H3,(H,20,25)
• InChIKey: FYZMSUKSHIXIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[3-(4-methyl-1-piperazinyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.925487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7456133
• LogD (pH = 7.4): 0.007914356
• Log P: 1.1256192
• 摩尔折射率: 112.4837 cm^3
• 极化性: 38.377483 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7