1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 699109
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CCC(n3c(=O)[nH]c4c3cccc4)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-3-10-24-13-16(14(2)22-24)19(26)23-11-8-15(9-12-23)25-18-7-5-4-6-17(18)21-20(25)27/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,27)
• InChIKey: FIAYOGUWCIENEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7367103
• LogD (pH = 7.4): 1.7368412
• Log P: 1.7368442
• 摩尔折射率: 116.271 cm^3
• 极化性: 38.703945 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4