N-(3,4-dimethylphenyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 624081
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H27N5O/c1-15-8-9-17(12-16(15)2)23-18-6-4-11-27(14-18)22(28)20-13-19(24-25-20)21-7-5-10-26(21)3/h5,7-10,12-13,18,23H,4,6,11,14H2,1-3H3,(H,24,25)
• InChIKey: YBVWAJRVNGVYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.346831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3693306
• LogD (pH = 7.4): 3.511963
• Log P: 3.5189667
• 摩尔折射率: 114.3683 cm^3
• 极化性: 43.140415 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 4.1
• LOG S: -6.42
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4