N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 498265
• 分子式: C26H35ClN6O
• 平均质量: 483.0487
• 单一同位素质量: 482.25608745
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(n(nc3C)C)Cl)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C(C1CCN(CC1)Cc1c(C)nn(c1Cl)C)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H35ClN6O/c1-18-15-24(31(4)28-18)26(34)30(3)23(16-20-9-7-6-8-10-20)21-11-13-33(14-12-21)17-22-19(2)29-32(5)25(22)27/h6-10,15,21,23H,11-14,16-17H2,1-5H3
• InChIKey: LRMGKJYUESHAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-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): 0.84713733
• LogD (pH = 7.4): 2.5142157
• Log P: 2.9135365
• 摩尔折射率: 160.5225 cm^3
• 极化性: 52.2939 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.45
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7