N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 364773
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-26-13-7-11-22(26)20-16-21(25-24-20)23(29)27(2)19-10-6-14-28(17-19)15-12-18-8-4-3-5-9-18/h3-5,7-9,11,13,16,19H,6,10,12,14-15,17H2,1-2H3,(H,24,25)
• InChIKey: HDHNMLHQALDHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(1-methylpyrrol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.418664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43958655
• LogD (pH = 7.4): 2.195172
• Log P: 2.9795964
• 摩尔折射率: 117.3898 cm^3
• 极化性: 45.458538 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.35
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6