4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 520695
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25N5O3/c25-18(17-11-16(21-22-17)15-3-5-20-6-4-15)24-9-10-27-14-19(26,13-24)12-23-7-1-2-8-23/h3-6,11,26H,1-2,7-10,12-14H2,(H,21,22)
• InChIKey: NXLANSLYHRTNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.508236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4360628
• LogD (pH = 7.4): -1.8761004
• Log P: -0.7002607
• 摩尔折射率: 101.5887 cm^3
• 极化性: 39.83127 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.46
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 4