N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 789541
• 分子式: C29H34N6O
• 平均质量: 482.61986
• 单一同位素质量: 482.27940974
• SMILES: c1(C(=O)N(C(C2CCN(Cc3n(c4ncccc4)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccccc1)C
• InChI: InChI=1S/C29H34N6O/c1-32-18-15-26(31-32)29(36)33(2)27(21-23-9-4-3-5-10-23)24-13-19-34(20-14-24)22-25-11-8-17-35(25)28-12-6-7-16-30-28/h3-12,15-18,24,27H,13-14,19-22H2,1-2H3
• InChIKey: PSSWWXQDRDSIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8114154
• LogD (pH = 7.4): 3.5763545
• Log P: 4.628035
• 摩尔折射率: 165.1672 cm^3
• 极化性: 54.717678 Å^3
• 极化表面积: 59.19 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: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.27
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8