N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 723433
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H19FN6O/c1-24(10-14-8-16(21-20-14)12-6-7-12)18(26)17-11-25(23-22-17)9-13-4-2-3-5-15(13)19/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: QMUPDJRIXGRUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-fluorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3045862
• LogD (pH = 7.4): 2.3047059
• Log P: 2.3047075
• 摩尔折射率: 106.7681 cm^3
• 极化性: 34.985924 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.81
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6