N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide

• ChemBase编号: 483128
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)Nc2c3c(nn2C)CCC3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc2n1ncn2)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C18H23N9O/c1-12-10-15(27-17(21-12)19-11-20-27)25-6-8-26(9-7-25)18(28)22-16-13-4-3-5-14(13)23-24(16)2/h10-11H,3-9H2,1-2H3,(H,22,28)
• InChIKey: USOIDSNCRUXPPV-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-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide
• IUPAC传统名: N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide
• 别名: N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.723831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9213556
• LogD (pH = 7.4): 0.92171824
• Log P: 0.92172307
• 摩尔折射率: 127.9455 cm^3
• 极化性: 38.11188 Å^3
• 极化表面积: 96.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.22
• 极化表面积: 96.48 Å^2
• 可自由旋转的化学键: 2