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

• ChemBase编号: 401190
• 分子式: C27H38N6O
• 平均质量: 462.63022
• 单一同位素质量: 462.31070987
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(C(=O)c2nn(cc2)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H38N6O/c1-6-33-21(3)24(20(2)28-33)19-32-16-12-23(13-17-32)26(18-22-10-8-7-9-11-22)31(5)27(34)25-14-15-30(4)29-25/h7-11,14-15,23,26H,6,12-13,16-19H2,1-5H3
• InChIKey: OKGCJKOEENIQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-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): 0.5830294
• LogD (pH = 7.4): 2.3287075
• Log P: 3.4853296
• 摩尔折射率: 160.7739 cm^3
• 极化性: 52.23264 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: 2.66
• LOG S: -5.24
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7