N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 337955
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)Cn2[nH]c3c(c2=O)cccc3)CC1
• InChI: InChI=1S/C19H27N5O2/c1-22-8-10-23(11-9-22)14-19(6-7-19)13-20-17(25)12-24-18(26)15-4-2-3-5-16(15)21-24/h2-5,21H,6-14H2,1H3,(H,20,25)
• InChIKey: NYBHRRTUGXRIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.058567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6258694
• LogD (pH = 7.4): 0.14056396
• Log P: 1.0270226
• 摩尔折射率: 102.3509 cm^3
• 极化性: 38.477604 Å^3
• 极化表面积: 67.92 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: -0.43
• LOG S: -2.75
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 6