N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 505544
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)ccc(c2)CN(C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C20H23N5O/c1-23-12-15-7-6-14(9-16(15)13-23)11-25(3)20(26)18-10-17(21-22-18)19-5-4-8-24(19)2/h4-10H,11-13H2,1-3H3,(H,21,22)
• InChIKey: QGMSBIGXPZEQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.356915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.022959122
• LogD (pH = 7.4): 1.6808567
• Log P: 1.9909248
• 摩尔折射率: 104.5018 cm^3
• 极化性: 39.98938 Å^3
• 极化表面积: 57.16 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: 1
• Log P: 0.42
• LOG S: -2.11
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4