4-(5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 717295
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-12-20-18(23-27-12)10-13-6-8-24(9-7-13)19(26)17-11-16(21-22-17)14-2-4-15(25)5-3-14/h2-5,11,13,25H,6-10H2,1H3,(H,21,22)
• InChIKey: ZXBSJMQHVPZFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.135478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1193032
• LogD (pH = 7.4): 2.1116114
• Log P: 2.1194243
• 摩尔折射率: 101.2923 cm^3
• 极化性: 38.251675 Å^3
• 极化表面积: 108.14 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: -0.22
• LOG S: -2.42
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4