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

• ChemBase编号: 690962
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1cnc2n1cccc2
• InChI: InChI=1S/C20H23N7O/c1-14(2)19-21-7-9-26(19)12-15-10-17(24-23-15)20(28)25(3)13-16-11-22-18-6-4-5-8-27(16)18/h4-11,14H,12-13H2,1-3H3,(H,23,24)
• InChIKey: ZLTGLADZMKSOQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.513959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.092086986
• LogD (pH = 7.4): 1.3343358
• Log P: 1.5083176
• 摩尔折射率: 108.5974 cm^3
• 极化性: 39.83751 Å^3
• 极化表面积: 84.11 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.88
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 6