4-(4-methoxyphenyl)-2-methyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine

• ChemBase编号: 422107
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C20H27N5O2/c1-14-12-24(15-4-6-16(27-3)7-5-15)10-11-25(14)20(26)19-17-13-23(2)9-8-18(17)21-22-19/h4-7,14H,8-13H2,1-3H3,(H,21,22)
• InChIKey: NPPWDKIGYNHWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-2-methyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 4-(4-methoxyphenyl)-2-methyl-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine
• 别名: 3-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.87821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.036396578
• LogD (pH = 7.4): 1.463205
• Log P: 1.631001
• 摩尔折射率: 107.516 cm^3
• 极化性: 39.79664 Å^3
• 极化表面积: 64.7 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.93
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3