N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 465207
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1(ncc(c1)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O2/c1-31-24-11-5-4-10-23(24)29-16-20(15-26-29)25(30)27-21-9-6-12-28(17-21)22-13-18-7-2-3-8-19(18)14-22/h2-5,7-8,10-11,15-16,21-22H,6,9,12-14,17H2,1H3,(H,27,30)
• InChIKey: WVPMMJRBOAYFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7095657
• LogD (pH = 7.4): 2.4632735
• Log P: 3.5727084
• 摩尔折射率: 122.4357 cm^3
• 极化性: 47.01029 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4