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

• ChemBase编号: 425119
• 分子式: C25H33FN4O2
• 平均质量: 440.5535232
• 单一同位素质量: 440.25875454
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN4O2/c26-22-6-2-1-4-20(22)16-29-11-9-18(10-12-29)15-30(17-21-5-3-13-32-21)25(31)24-14-23(27-28-24)19-7-8-19/h1-2,4,6,14,18-19,21H,3,5,7-13,15-17H2,(H,27,28)
• InChIKey: PQGDVYUJCRLPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.694489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68997276
• LogD (pH = 7.4): 2.4544895
• Log P: 3.0560198
• 摩尔折射率: 123.8382 cm^3
• 极化性: 46.812263 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.1
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8