N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 532706
• 分子式: C15H17N9O
• 平均质量: 339.35518
• 单一同位素质量: 339.15560621
• SMILES: c1(n2nnnc2)c(C(=O)NCCc2nc3c(c(n2)C)CCC3)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C15H17N9O/c1-9-10-3-2-4-12(10)20-13(19-9)5-6-16-15(25)11-7-17-21-14(11)24-8-18-22-23-24/h7-8H,2-6H2,1H3,(H,16,25)(H,17,21)
• InChIKey: TZNJLXXLALCGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.086776
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.42121094
• LogD (pH = 7.4): 0.42155337
• Log P: 0.42156664
• 摩尔折射率: 93.5048 cm^3
• 极化性: 32.652653 Å^3
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.87
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 5