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

• ChemBase编号: 350855
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)c1[nH]nc(c1)C1CC1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H39N5O/c1-30(2)12-5-13-32(27(33)26-18-25(28-29-26)21-8-9-21)19-20-10-14-31(15-11-20)24-16-22-6-3-4-7-23(22)17-24/h3-4,6-7,18,20-21,24H,5,8-17,19H2,1-2H3,(H,28,29)
• InChIKey: GKOSKGFGPFSWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.013764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6288202
• LogD (pH = 7.4): -0.9296963
• Log P: 2.418265
• 摩尔折射率: 135.9864 cm^3
• 极化性: 51.51311 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.65
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 8