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

• ChemBase编号: 331491
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(C(=O)N(C(C2CCN(Cc3oc(cc3)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-19-9-10-22(31-19)18-29-15-11-21(12-16-29)24(17-20-7-5-4-6-8-20)28(3)25(30)23-13-14-27(2)26-23/h4-10,13-14,21,24H,11-12,15-18H2,1-3H3
• InChIKey: PRDWOIUOIQIZSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79335827
• LogD (pH = 7.4): 2.5519266
• Log P: 3.629538
• 摩尔折射率: 134.9213 cm^3
• 极化性: 46.92653 Å^3
• 极化表面积: 54.51 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.45
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7