N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 431353
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1Cc2c(C1)cccc2)NCC1CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H26N4O/c1-14-19(23-13-22-14)12-24-7-6-15(11-24)10-21-20(25)18-8-16-4-2-3-5-17(16)9-18/h2-5,13,15,18H,6-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: DRYGONBSZDYTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)indane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.047402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3722525
• LogD (pH = 7.4): 0.49298054
• Log P: 1.3621787
• 摩尔折射率: 99.5037 cm^3
• 极化性: 38.190994 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.7
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5