3-cyclopropyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 501387
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C22H29FN4O/c1-26(22(28)21-14-20(24-25-21)18-5-6-18)15-17-8-11-27(12-9-17)10-7-16-3-2-4-19(23)13-16/h2-4,13-14,17-18H,5-12,15H2,1H3,(H,24,25)
• InChIKey: VQLARRVKVCYAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.722444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12076388
• LogD (pH = 7.4): 1.8571513
• Log P: 2.8362658
• 摩尔折射率: 110.3385 cm^3
• 极化性: 41.240047 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: 2.8
• LOG S: -5.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7