3-cyclohexyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 843048
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H22N6O/c23-16(17-10-14-20-19-13-7-4-8-22(13)14)12-9-18-21-15(12)11-5-2-1-3-6-11/h9,11H,1-8,10H2,(H,17,23)(H,18,21)
• InChIKey: CNWGLSZXJQZABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.297922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88858837
• LogD (pH = 7.4): 0.88852924
• Log P: 0.8890802
• 摩尔折射率: 88.8575 cm^3
• 极化性: 32.26456 Å^3
• 极化表面积: 88.49 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: 1.34
• LOG S: -2.64
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4