N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 484506
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H19N5O3/c1-18(8-11-9-5-4-6-10(9)16-17-11)14(22)12-7-13(21)20(3)15(23)19(12)2/h7H,4-6,8H2,1-3H3,(H,16,17)
• InChIKey: IMTIFQXSVOTNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-2,6-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.415903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25810626
• LogD (pH = 7.4): -0.25799605
• Log P: -0.25799465
• 摩尔折射率: 85.3741 cm^3
• 极化性: 31.099787 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.12
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 3