N-cyclopropyl-3-(3-fluorophenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 491866
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(n[nH]c1)c1cc(F)ccc1)C1CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22FN5O/c1-12-18(13(2)25(3)24-12)11-26(16-7-8-16)20(27)17-10-22-23-19(17)14-5-4-6-15(21)9-14/h4-6,9-10,16H,7-8,11H2,1-3H3,(H,22,23)
• InChIKey: NVBXNXLHTYYXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-cyclopropyl-3-(3-fluorophenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.506946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.697931
• LogD (pH = 7.4): 2.6996658
• Log P: 2.7000291
• 摩尔折射率: 114.0662 cm^3
• 极化性: 38.90371 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5