N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 841126
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1CN(Cc2c(F)cncc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1CCN(C1)Cc1ccncc1F
• InChI: InChI=1S/C18H22FN5O/c19-15-9-20-6-4-13(15)11-24-7-5-12(10-24)8-21-18(25)17-14-2-1-3-16(14)22-23-17/h4,6,9,12H,1-3,5,7-8,10-11H2,(H,21,25)(H,22,23)
• InChIKey: BXUXPFJUWWOTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8359229
• LogD (pH = 7.4): 0.83575016
• Log P: 1.2432733
• 摩尔折射率: 94.5026 cm^3
• 极化性: 34.858196 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.98
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5