3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}benzamide

• ChemBase编号: 527042
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)c1cc(CN(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: CN(Cc1[nH]ccn1)Cc1cccc(c1)C(=O)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C20H24N6O/c1-25(13-18-21-9-10-22-18)12-14-5-3-6-15(11-14)20(27)23-19-16-7-4-8-17(16)24-26(19)2/h3,5-6,9-11H,4,7-8,12-13H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: YNRQBNDVRWAHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}benzamide
• IUPAC传统名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}benzamide
• 别名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.605898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2223005
• LogD (pH = 7.4): 2.0383096
• Log P: 2.0844495
• 摩尔折射率: 117.6427 cm^3
• 极化性: 39.59919 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6