N,1,3-trimethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 360601
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: c1(C(=O)N(C(C2CCN(CCC(c3oc(cc3)C)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C29H40N4O2/c1-21(28-12-11-23(3)35-28)13-16-33-17-14-25(15-18-33)26(20-24-9-7-6-8-10-24)31(4)29(34)27-19-22(2)30-32(27)5/h6-12,19,21,25-26H,13-18,20H2,1-5H3
• InChIKey: PRXPQWAYQQVNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-(1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99024594
• LogD (pH = 7.4): 2.53557
• Log P: 4.2373543
• 摩尔折射率: 153.7439 cm^3
• 极化性: 54.139046 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: 4.6
• LOG S: -6.42
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9