N-cyclopropyl-3-(4-hydroxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 631824
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H19N5O2/c1-22-9-8-19-17(22)11-23(13-4-5-13)18(25)16-10-15(20-21-16)12-2-6-14(24)7-3-12/h2-3,6-10,13,24H,4-5,11H2,1H3,(H,20,21)
• InChIKey: AOMDOAWBMBBPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4-hydroxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(4-hydroxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-(4-hydroxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.044797
• LogD (pH = 7.4): 1.5677679
• Log P: 1.5933439
• 摩尔折射率: 94.2421 cm^3
• 极化性: 36.32998 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.07
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5