N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 468099
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1ccc(N2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C19H27N5O/c1-14(12-17-13-15(2)21-22-17)20-19(25)16-4-6-18(7-5-16)24-10-8-23(3)9-11-24/h4-7,13-14H,8-12H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: KCZFCNNJFFABMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.847364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6859857
• LogD (pH = 7.4): 1.037981
• Log P: 1.5592887
• 摩尔折射率: 102.565 cm^3
• 极化性: 37.98983 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.39
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5