N-methyl-3-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 574518
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H21N5O/c1-3-5-17-16(12-19-21-17)18(24)22(2)13-14-6-8-15(9-7-14)23-11-4-10-20-23/h4,6-12H,3,5,13H2,1-2H3,(H,19,21)
• InChIKey: GNZSBEDYHOSOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-3-propyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-methyl-3-propyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.466049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6619816
• LogD (pH = 7.4): 2.662149
• Log P: 2.6621885
• 摩尔折射率: 95.4109 cm^3
• 极化性: 35.767887 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6