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

• ChemBase编号: 390909
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(C(=O)c2occc2)C2CC2)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1)C
• InChI: InChI=1S/C29H38N4O2/c1-4-32-22(3)26(21(2)30-32)20-31-16-14-24(15-17-31)27(19-23-9-6-5-7-10-23)33(25-12-13-25)29(34)28-11-8-18-35-28/h5-11,18,24-25,27H,4,12-17,19-20H2,1-3H3
• InChIKey: NESOUMTYNUXVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2951318
• LogD (pH = 7.4): 3.0408087
• Log P: 4.19743
• 摩尔折射率: 151.8446 cm^3
• 极化性: 53.47876 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.25
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8