3-[ethyl(methyl)amino]-2-methyl-1-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 325316
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12c(n[nH]c2CCN(C(=O)C(CN(CC)C)C)C1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)C(CN(CC)C)C)c1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-5-18(17-10-8-7-9-11-17)21-19-15-26(13-12-20(19)23-24-21)22(27)16(3)14-25(4)6-2/h7-11,16,18H,5-6,12-15H2,1-4H3,(H,23,24)
• InChIKey: UYNAYJMGVIGZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(methyl)amino]-2-methyl-1-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-[ethyl(methyl)amino]-2-methyl-1-[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: N-ethyl-N,2-dimethyl-3-oxo-3-[3-(1-phenylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.188649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2614559
• LogD (pH = 7.4): 0.8964703
• Log P: 3.1584795
• 摩尔折射率: 111.7972 cm^3
• 极化性: 42.597347 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7