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

• ChemBase编号: 490907
• 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)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26-12-6-10-21(26)19-15-20(25-24-19)22(28)23-18-9-5-13-27(16-18)14-11-17-7-3-2-4-8-17/h2-4,6-8,10,12,15,18H,5,9,11,13-14,16H2,1H3,(H,23,28)(H,24,25)
• InChIKey: PFPWVCBYCUAACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 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: 9.41676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3825719
• LogD (pH = 7.4): 2.150135
• Log P: 2.8022377
• 摩尔折射率: 112.4931 cm^3
• 极化性: 43.6135 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 4.53
• LOG S: -5.32
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6