3-(1-methyl-1H-pyrrol-2-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 520836
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(C1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H25N5O/c1-15-5-7-17(8-6-15)26-11-9-16(14-26)13-22-21(27)19-12-18(23-24-19)20-4-3-10-25(20)2/h3-8,10,12,16H,9,11,13-14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: GAIREWWIUYFZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(4-methylphenyl)-3-pyrrolidinyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6923437
• LogD (pH = 7.4): 3.0068338
• Log P: 3.0173209
• 摩尔折射率: 109.0042 cm^3
• 极化性: 41.374207 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.44
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5