N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 404688
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H21N5O/c22-16(15-11-5-3-7-13(11)20-21-15)17-9-8-14-10-4-1-2-6-12(10)18-19-14/h1-9H2,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: CHXUMVWVDYCMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.046896
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8432789
• LogD (pH = 7.4): 1.8441517
• Log P: 1.8441639
• 摩尔折射率: 86.3625 cm^3
• 极化性: 31.206 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.46
• LOG S: -5.15
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4