1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropan-1-amine

• ChemBase编号: 857746
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(CC2)N)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C1(N)CC1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c23-22(11-12-22)21(27)26-13-10-19-18(14-26)20(25-24-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9H,10-14,23H2,(H,24,25)
• InChIKey: FYTSFSBGRCQKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropan-1-amine
• IUPAC传统名: 1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropan-1-amine
• 别名: 1-[(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.064804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.046467062
• LogD (pH = 7.4): 1.7067081
• Log P: 2.626792
• 摩尔折射率: 106.3679 cm^3
• 极化性: 43.283783 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3