1-(propan-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 612059
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H21N5O/c1-14(2)23-13-17(11-21-23)18(24)19-10-15-6-3-4-7-16(15)12-22-9-5-8-20-22/h3-9,11,13-14H,10,12H2,1-2H3,(H,19,24)
• InChIKey: KTHIGAWAUWGJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.21

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.379359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1254761
• LogD (pH = 7.4): 2.1256094
• Log P: 2.1256115
• 摩尔折射率: 116.2325 cm^3
• 极化性: 35.013046 Å^3
• 极化表面积: 64.74 Å^2