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

• ChemBase编号: 365213
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C22H24ClN5O2/c1-13-17-12-15(23)4-5-18(17)25-20(13)22(30)27-10-7-16(8-11-27)28-19(6-9-24-28)26-21(29)14-2-3-14/h4-6,9,12,14,16,25H,2-3,7-8,10-11H2,1H3,(H,26,29)
• InChIKey: WHGOSAFQTSJLLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7519333
• LogD (pH = 7.4): 2.7520058
• Log P: 2.7520075
• 摩尔折射率: 127.6797 cm^3
• 极化性: 44.727455 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: 2.2
• LOG S: -7.61
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4