4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 401715
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C19H27N5O/c1-15-17(16-7-4-3-5-8-16)21-22-18(15)19(25)20-9-6-10-24-13-11-23(2)12-14-24/h3-5,7-8H,6,9-14H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: BPCGDDYZQZARQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: 4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.828295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1421974
• LogD (pH = 7.4): 0.60796815
• Log P: 1.7439682
• 摩尔折射率: 102.338 cm^3
• 极化性: 39.7639 Å^3
• 极化表面积: 64.26 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: 0.5
• LOG S: -2.12
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6