N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 819553
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2[nH]nc(c2)c2ccncc2)CC1
• InChI: InChI=1S/C19H22N6O/c1-13-9-14(2)25(24-13)12-19(5-6-19)11-21-18(26)17-10-16(22-23-17)15-3-7-20-8-4-15/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: GMCOVYGTCWFVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2035781
• LogD (pH = 7.4): 1.2105739
• Log P: 1.215572
• 摩尔折射率: 110.7614 cm^3
• 极化性: 38.43226 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.17
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6