N,1,3-trimethyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 441594
• 分子式: C30H36N6O
• 平均质量: 496.64644
• 单一同位素质量: 496.2950598
• SMILES: c1(C(=O)N(C(C2CCN(Cc3n(c4ncccc4)ccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C(C1CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccccc1)C)C
• InChI: InChI=1S/C30H36N6O/c1-23-20-28(34(3)32-23)30(37)33(2)27(21-24-10-5-4-6-11-24)25-14-18-35(19-15-25)22-26-12-9-17-36(26)29-13-7-8-16-31-29/h4-13,16-17,20,25,27H,14-15,18-19,21-22H2,1-3H3
• InChIKey: RQTZIMFZFVSSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-[2-phenyl-1-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-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): 1.4768174
• LogD (pH = 7.4): 3.241874
• Log P: 4.2935557
• 摩尔折射率: 170.0082 cm^3
• 极化性: 56.477665 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: 3.58
• LOG S: -5.79
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8