N-cyclopentyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 438566
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(nnn(c1)C1CCN(C(=O)/C=C/c2sccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)/C=C/c1cccs1
• InChI: InChI=1S/C20H25N5O2S/c26-19(8-7-17-6-3-13-28-17)24-11-9-16(10-12-24)25-14-18(22-23-25)20(27)21-15-4-1-2-5-15/h3,6-8,13-16H,1-2,4-5,9-12H2,(H,21,27)/b8-7+
• InChIKey: LGWBULMHFVYCRM-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3611114
• LogD (pH = 7.4): 2.3610983
• Log P: 2.3611124
• 摩尔折射率: 120.3631 cm^3
• 极化性: 40.919872 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -6.26
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5