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

• ChemBase编号: 643658
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)c1n[nH]c(c1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H37N5O/c1-19-15-24(27-26-19)25(31)30(12-6-11-28(2)3)18-20-9-13-29(14-10-20)23-16-21-7-4-5-8-22(21)17-23/h4-5,7-8,15,20,23H,6,9-14,16-18H2,1-3H3,(H,26,27)
• InChIKey: GLJYMVQQVZEEQY-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}-N-[3-(dimethylamino)propyl]-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.932606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8752189
• LogD (pH = 7.4): -1.1775892
• Log P: 2.58227
• 摩尔折射率: 128.8959 cm^3
• 极化性: 48.56275 Å^3
• 极化表面积: 55.47 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: 2.9
• LOG S: -3.67
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7