2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 763146
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4C)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H21N5O/c1-11-4-2-5-13-17(11)21-18(20-13)16-6-3-9-24(16)19(25)15-10-14(22-23-15)12-7-8-12/h2,4-5,10,12,16H,3,6-9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: LIHXPUNAUPJIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.673252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4209173
• LogD (pH = 7.4): 2.6161392
• Log P: 2.6216626
• 摩尔折射率: 95.663 cm^3
• 极化性: 36.99894 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.03
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3