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

• ChemBase编号: 748504
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H36N4O2/c1-19-14-25(27-28(19)2)26(31)30(18-24-8-5-13-32-24)17-20-9-11-29(12-10-20)23-15-21-6-3-4-7-22(21)16-23/h3-4,6-7,14,20,23-24H,5,8-13,15-18H2,1-2H3
• InChIKey: JURBKKWRCQKHDE-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}-1,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-1,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-1,5-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.087883815
• LogD (pH = 7.4): 1.1782055
• Log P: 3.3032959
• 摩尔折射率: 139.4821 cm^3
• 极化性: 48.754807 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: 2.78
• LOG S: -4.88
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6