1-(cyclopropylmethyl)-N-ethyl-5-[2-(3-methylphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 724228
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3cc(ccc3)C)cccc1)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1cccc(c1)C)CC1CC1
• InChI: InChI=1S/C27H30N4O2/c1-3-28-26(32)25-23-17-30(14-13-24(23)31(29-25)16-19-11-12-19)27(33)22-10-5-4-9-21(22)20-8-6-7-18(2)15-20/h4-10,15,19H,3,11-14,16-17H2,1-2H3,(H,28,32)
• InChIKey: BBPLQJXDJGCUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(3-methylphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(3-methylphenyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(3'-methyl-2-biphenylyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9129574
• LogD (pH = 7.4): 3.9129581
• Log P: 3.9129581
• 摩尔折射率: 142.2144 cm^3
• 极化性: 50.153416 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 4.14
• LOG S: -7.32
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5