N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 461606
• 分子式: C25H33FN4O2
• 平均质量: 440.5535232
• 单一同位素质量: 440.25875454
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1n[nH]c2c1CCC2)CC1CCCO1
• InChI: InChI=1S/C25H33FN4O2/c26-22-8-2-1-5-19(22)16-29-12-10-18(11-13-29)15-30(17-20-6-4-14-32-20)25(31)24-21-7-3-9-23(21)27-28-24/h1-2,5,8,18,20H,3-4,6-7,9-17H2,(H,27,28)
• InChIKey: FUNNFBTXRCWBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.935319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0164632
• LogD (pH = 7.4): 2.7830515
• Log P: 3.5062227
• 摩尔折射率: 124.5107 cm^3
• 极化性: 46.739765 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.73
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7