N-methyl-5-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 747591
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-23-22(28)21-19-16-18(26-14-12-25(2)13-15-26)8-9-20(19)27(24-21)11-10-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3,(H,23,28)
• InChIKey: NMTCRXNXPXGMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(4-methylpiperazin-1-yl)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-methyl-5-(4-methyl-1-piperazinyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33646718
• LogD (pH = 7.4): 1.4375696
• Log P: 2.2599022
• 摩尔折射率: 124.8922 cm^3
• 极化性: 42.95182 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.63
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5