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

• ChemBase编号: 652121
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H21N5O/c1-10(2)13-7-14(21(3)20-13)16(22)18-9-15-17-8-11-5-4-6-12(11)19-15/h7-8,10H,4-6,9H2,1-3H3,(H,18,22)
• InChIKey: AXJBPRGUMNHZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7358917
• LogD (pH = 7.4): 1.7359885
• Log P: 1.7359898
• 摩尔折射率: 95.8519 cm^3
• 极化性: 31.483862 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4