N-cyclopropyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 836070
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N(C2CC2)Cc2ccncc2)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccncc1)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)19-22-9-10-25(19)13-16-11-18(24-23-16)20(27)26(17-3-4-17)12-15-5-7-21-8-6-15/h5-11,14,17H,3-4,12-13H2,1-2H3,(H,23,24)
• InChIKey: RXLKKXGYFVEFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(2-isopropylimidazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.483002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9786235
• LogD (pH = 7.4): 1.899658
• Log P: 2.0499048
• 摩尔折射率: 103.8958 cm^3
• 极化性: 38.92985 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -1.26
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7