N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 663673
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H22N4O2S/c1-13-4-5-18(26-13)16-11-17(22-21-16)19(24)20-14-6-8-23(9-7-14)12-15-3-2-10-25-15/h2-5,10-11,14H,6-9,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KKNVQDTYOYMJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2-furylmethyl)-4-piperidinyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.030144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10951028
• LogD (pH = 7.4): 1.8584077
• Log P: 2.2139077
• 摩尔折射率: 102.763 cm^3
• 极化性: 39.658527 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5