N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 419435
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCCC2)CCn1cccn1
• InChI: InChI=1S/C14H19N5O/c1-18(9-10-19-8-4-7-15-19)14(20)13-11-5-2-3-6-12(11)16-17-13/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,16,17)
• InChIKey: JJHZHBATMYFSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.973242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4070647
• LogD (pH = 7.4): 1.4071995
• Log P: 1.4072014
• 摩尔折射率: 88.7513 cm^3
• 极化性: 28.410742 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.28
• LOG S: -2.74
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4