3-cyclohexyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 438446
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCC3)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H25N5O/c1-23(11-16-13-8-5-9-15(13)20-21-16)18(24)14-10-19-22-17(14)12-6-3-2-4-7-12/h10,12H,2-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SEBGWNPZPODECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.47
• LOG S: -3.7
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 95.1014 cm^3
• 极化性: 34.94877 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.186038
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7019806
• LogD (pH = 7.4): 2.7021296
• Log P: 2.7022028