4-(4-methoxyphenyl)-2-methyl-N-(1-methyl-1H-indazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 415953
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1C(CN(c2ccc(cc2)OC)CC1)C)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C21H25N5O2/c1-15-14-25(18-5-7-19(28-3)8-6-18)10-11-26(15)21(27)23-17-4-9-20-16(12-17)13-22-24(20)2/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,23,27)
• InChIKey: ZMKVVDGAOPZRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-2-methyl-N-(1-methyl-1H-indazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-2-methyl-N-(1-methylindazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(4-methoxyphenyl)-2-methyl-N-(1-methyl-1H-indazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.119143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7494218
• LogD (pH = 7.4): 2.7683961
• Log P: 2.7686443
• 摩尔折射率: 122.0528 cm^3
• 极化性: 42.302315 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3