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

• ChemBase编号: 501763
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-27-24(8-11-26-27)25(30)29(18-23-7-4-14-31-23)17-19-9-12-28(13-10-19)22-15-20-5-2-3-6-21(20)16-22/h2-3,5-6,8,11,19,22-23H,4,7,9-10,12-18H2,1H3
• InChIKey: ULHOUNPRTJNBFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-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): -0.7533053
• LogD (pH = 7.4): 0.51279485
• Log P: 2.6378853
• 摩尔折射率: 134.5819 cm^3
• 极化性: 46.989655 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.36
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6