N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 737082
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H23N3O3S/c1-12-2-3-16(25-12)14-10-15(21-20-14)17(22)19-13-4-7-24-18(11-13)5-8-23-9-6-18/h2-3,10,13H,4-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: NGZRMPVVJWNKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.990794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5738311
• LogD (pH = 7.4): 1.5632429
• Log P: 1.5739727
• 摩尔折射率: 97.149 cm^3
• 极化性: 37.87303 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.44
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3