N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 468411
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C(C)C)c1nc(c2occc2)ccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C22H28N6O2/c1-4-27-11-5-7-16(27)13-24-21(29)17-14-25-28(20(17)15(2)3)22-23-10-9-18(26-22)19-8-6-12-30-19/h6,8-10,12,14-16H,4-5,7,11,13H2,1-3H3,(H,24,29)
• InChIKey: JMKIPCJLHUDXNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4881115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.037421115
• LogD (pH = 7.4): 1.7892351
• Log P: 2.9100523
• 摩尔折射率: 116.2844 cm^3
• 极化性: 44.756626 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5