1-(2-methylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 845346
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(sc(cc1)CN1CCN(c2cc(ncc2)C)CCC1)c1n[nH]cc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C19H23N5S/c1-15-13-16(5-7-20-15)24-10-2-9-23(11-12-24)14-17-3-4-19(25-17)18-6-8-21-22-18/h3-8,13H,2,9-12,14H2,1H3,(H,21,22)
• InChIKey: YYRIBAIGHYPKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,4-diazepane

理论计算性质

JChem

• LogD (pH = 7.4): 0.2247382
• Log P: 2.873387
• 摩尔折射率: 103.5749 cm^3
• 极化性: 40.204903 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.381215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6508994

Provided by Chembridge

• Log P: 2.89
• LOG S: -3.24
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1