2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide

• ChemBase编号: 759599
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H19N5O/c1-12-15(9-20)13-5-2-3-8-18(13)24(12)11-19(25)21-10-17-14-6-4-7-16(14)22-23-17/h2-3,5,8H,4,6-7,10-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: SHKWIUGBEMASIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(3-cyano-2-methylindol-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• 别名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.703242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1278539
• LogD (pH = 7.4): 2.127963
• Log P: 2.1279664
• 摩尔折射率: 96.4065 cm^3
• 极化性: 36.899925 Å^3
• 极化表面积: 86.5 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 4