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

• ChemBase编号: 534039
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)n(ncc1)C
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccnn1C)CC1CCCO1
• InChI: InChI=1S/C23H31FN4O2/c1-26-22(8-11-25-26)23(29)28(17-20-6-4-14-30-20)15-18-9-12-27(13-10-18)16-19-5-2-3-7-21(19)24/h2-3,5,7-8,11,18,20H,4,6,9-10,12-17H2,1H3
• InChIKey: DEPCJQHIDFUCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09750013
• LogD (pH = 7.4): 1.6690991
• Log P: 2.3922703
• 摩尔折射率: 127.0635 cm^3
• 极化性: 43.860416 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.37
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7