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

• ChemBase编号: 435742
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CCc3c[nH]c4c3cccc4)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H35N5O2/c1-33-17-16-27(32-33)30(37)34(2)28(20-22-8-4-3-5-9-22)23-14-18-35(19-15-23)29(36)13-12-24-21-31-26-11-7-6-10-25(24)26/h3-11,16-17,21,23,28,31H,12-15,18-20H2,1-2H3
• InChIKey: UETGGDPTBOOEEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.24982
• LogD (pH = 7.4): 4.2498217
• Log P: 4.2498217
• 摩尔折射率: 157.4487 cm^3
• 极化性: 56.880116 Å^3
• 极化表面积: 74.23 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.68
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 8