1-({1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropyl}methyl)-1H-pyrazole

• ChemBase编号: 754282
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: C1(C(=O)N2Cc3c(n[nH]c3CC2)c2cc(c(cc2)F)F)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2N5O/c21-15-3-2-13(10-16(15)22)18-14-11-26(9-4-17(14)24-25-18)19(28)20(5-6-20)12-27-8-1-7-23-27/h1-3,7-8,10H,4-6,9,11-12H2,(H,24,25)
• InChIKey: DBIMADSBXUBUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-({1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropyl}methyl)pyrazole
• 别名: 3-(3,4-difluorophenyl)-5-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4698923
• LogD (pH = 7.4): 2.470108
• Log P: 2.470111
• 摩尔折射率: 111.4288 cm^3
• 极化性: 38.3161 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4