N-[(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 513710
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H26N4O3/c1-5-8-23-13(3)15(9-20-23)19(25)22-10-16(17(11-22)21-14(4)24)18-7-6-12(2)26-18/h6-7,9,16-17H,5,8,10-11H2,1-4H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: IGUWPVZSGQUMNA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.945937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72611785
• LogD (pH = 7.4): 0.72616124
• Log P: 0.72616184
• 摩尔折射率: 110.0609 cm^3
• 极化性: 36.9794 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5