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

• ChemBase编号: 417359
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)c1ccc(CN(Cc2nnc(o2)C)C)cc1
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)C(=O)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C20H24N6O2/c1-13-22-23-18(28-13)12-25(2)11-14-7-9-15(10-8-14)20(27)21-19-16-5-4-6-17(16)24-26(19)3/h7-10H,4-6,11-12H2,1-3H3,(H,21,27)
• InChIKey: INDCUOBCKLLIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• 别名: 4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)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: 14.174456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4934658
• LogD (pH = 7.4): 1.2782457
• Log P: 1.307424
• 摩尔折射率: 120.0542 cm^3
• 极化性: 39.680027 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.2
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6