N-{1-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 518052
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C24H29N5O2/c1-14-12-15(2)21-19(13-14)16(3)22(27-21)24(31)28-10-7-18(8-11-28)29-20(6-9-25-29)26-23(30)17-4-5-17/h6,9,12-13,17-18,27H,4-5,7-8,10-11H2,1-3H3,(H,26,30)
• InChIKey: VOJGHGKUXFZXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-(1-{1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.347174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1747313
• LogD (pH = 7.4): 3.1748042
• Log P: 3.1748056
• 摩尔折射率: 132.9573 cm^3
• 极化性: 46.37741 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -7.95
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4