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

• ChemBase编号: 584759
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)n(ncc1)C
• Canonical SMILES: CN(CCCN(C(=O)c1ccnn1C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H37N5O/c1-27(2)13-6-14-30(25(31)24-9-12-26-28(24)3)19-20-10-15-29(16-11-20)23-17-21-7-4-5-8-22(21)18-23/h4-5,7-9,12,20,23H,6,10-11,13-19H2,1-3H3
• InChIKey: GCCHGPYEBRXAIU-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]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylpyrazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-1-methyl-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): -4.41701
• LogD (pH = 7.4): -1.7194631
• Log P: 2.2979004
• 摩尔折射率: 139.2117 cm^3
• 极化性: 48.55833 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.98
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7